6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C49H47N9O — CID 143080943

About 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 143080943) has the molecular formula C49H47N9O and a molecular weight of 777.98 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 143080943
• Molecular Formula: C49H47N9O
• Molecular Weight: 777.98 g/mol
• Exact Mass: 777.39
• IUPAC Name: 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1ccc(-c2cc3c(N[C@@H](C)c4ccccc4)ncnc3[nH]2)cc1.C[C@H](Nc1nc(N[C@H](C)c2ccccc2)nc2[nH]c(-c3ccccc3)cc12)c1ccccc1
• InChI: InChI=1S/C28H27N5.C21H20N4O/c1-19(21-12-6-3-7-13-21)29-26-24-18-25(23-16-10-5-11-17-23)31-27(24)33-28(32-26)30-20(2)22-14-8-4-9-15-22;1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(26-2)11-9-16/h3-20H,1-2H3,(H3,29,30,31,32,33);3-14H,1-2H3,(H2,22,23,24,25)/t19-,20+;14-/m00/s1
• InChIKey: FGYJBVCSYVPDGG-QZKHDQJASA-N
• XLogP: 11.78
• TPSA: 128.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.98
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 143080943) is 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1ccc(-c2cc3c(N[C@@H](C)c4ccccc4)ncnc3[nH]2)cc1.C[C@H](Nc1nc(N[C@H](C)c2ccccc2)nc2[nH]c(-c3ccccc3)cc12)c1ccccc1.

What is the InChIKey of 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is FGYJBVCSYVPDGG-QZKHDQJASA-N. The full InChI is InChI=1S/C28H27N5.C21H20N4O/c1-19(21-12-6-3-7-13-21)29-26-24-18-25(23-16-10-5-11-17-23)31-27(24)33-28(32-26)30-20(2)22-14-8-4-9-15-22;1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(26-2)11-9-16/h3-20H,1-2H3,(H3,29,30,31,32,33);3-14H,1-2H3,(H2,22,23,24,25)/t19-,20+;14-/m00/s1.

What are the key properties of 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 777.98 g/mol, XLogP of 11.78, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-phenyl-4-N-[(1S)-1-phenylethyl]-2-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 143080943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).