5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine

C125H140N28 — CID 162107145

About 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine

5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 162107145) has the molecular formula C125H140N28 and a molecular weight of 2034.69 g/mol. Its IUPAC name is 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine
• PubChem CID: 162107145
• Molecular Formula: C125H140N28
• Molecular Weight: 2034.69 g/mol
• Exact Mass: 2033.18
• IUPAC Name: 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine
• SMILES: CC(C)n1ccc2c(C[C@@H]3C4CCC(CC4)[C@H]3C)nc(-c3c[nH]c4ncncc34)nc21.CC(C)n1ccc2c(C[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3c[nH]c4ncncc34)nc21.C[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2ccccc2)nc(-c2c[nH]c3ncncc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncncc23)nc2c1ccn2C.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccccc2)nc(-c2c[nH]c3ncncc23)n1
• InChI: InChI=1S/2C26H27N5.2C25H30N6.C23H26N6/c2*1-16-17-7-9-18(10-8-17)21(16)11-20-12-24(19-5-3-2-4-6-19)31-26(30-20)23-14-28-25-22(23)13-27-15-29-25;2*1-14(2)31-9-8-18-22(10-19-15(3)16-4-6-17(19)7-5-16)29-24(30-25(18)31)21-12-27-23-20(21)11-26-13-28-23;1-13-14-3-5-15(6-4-14)17(13)9-20-16-7-8-29(2)23(16)28-22(27-20)19-11-25-21-18(19)10-24-12-26-21/h2*2-6,12-18,21H,7-11H2,1H3,(H,27,28,29);2*8-9,11-17,19H,4-7,10H2,1-3H3,(H,26,27,28);7-8,10-15,17H,3-6,9H2,1-2H3,(H,24,25,26)/t2*16-,17?,18?,21+;2*15-,16?,17?,19+;13-,14?,15?,17+/m10101/s1
• InChIKey: ZFQUDRFHHACJMN-FGDNSSJUSA-N
• XLogP: 27.05
• TPSA: 351.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.69
LogP ≤ 5	27.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine (CID 162107145) is 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine is CC(C)n1ccc2c(C[C@@H]3C4CCC(CC4)[C@H]3C)nc(-c3c[nH]c4ncncc34)nc21.CC(C)n1ccc2c(C[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3c[nH]c4ncncc34)nc21.C[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2ccccc2)nc(-c2c[nH]c3ncncc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncncc23)nc2c1ccn2C.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccccc2)nc(-c2c[nH]c3ncncc23)n1.

What is the InChIKey of 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine?

The InChIKey is ZFQUDRFHHACJMN-FGDNSSJUSA-N. The full InChI is InChI=1S/2C26H27N5.2C25H30N6.C23H26N6/c2*1-16-17-7-9-18(10-8-17)21(16)11-20-12-24(19-5-3-2-4-6-19)31-26(30-20)23-14-28-25-22(23)13-27-15-29-25;2*1-14(2)31-9-8-18-22(10-19-15(3)16-4-6-17(19)7-5-16)29-24(30-25(18)31)21-12-27-23-20(21)11-26-13-28-23;1-13-14-3-5-15(6-4-14)17(13)9-20-16-7-8-29(2)23(16)28-22(27-20)19-11-25-21-18(19)10-24-12-26-21/h2*2-6,12-18,21H,7-11H2,1H3,(H,27,28,29);2*8-9,11-17,19H,4-7,10H2,1-3H3,(H,26,27,28);7-8,10-15,17H,3-6,9H2,1-2H3,(H,24,25,26)/t2*16-,17?,18?,21+;2*15-,16?,17?,19+;13-,14?,15?,17+/m10101/s1.

What are the key properties of 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine?

5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 2034.69 g/mol, XLogP of 27.05, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine;7-methyl-4-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 162107145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).