tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid

C26H33ClN6O3 — CID 66673808

About tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid

tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid (PubChem CID 66673808) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid
• PubChem CID: 66673808
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.23
• IUPAC Name: tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid
• SMILES: C[C@H](NC(=O)C1(CN(C(=O)O)C(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H33ClN6O3/c1-17(18-5-7-19(27)8-6-18)31-23(34)26(15-33(24(35)36)25(2,3)4)10-13-32(14-11-26)22-20-9-12-28-21(20)29-16-30-22/h5-9,12,16-17H,10-11,13-15H2,1-4H3,(H,31,34)(H,35,36)(H,28,29,30)/t17-/m0/s1
• InChIKey: CCXSSVOLJCZMMG-KRWDZBQOSA-N
• XLogP: 4.85
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid (CID 66673808) is tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid is C[C@H](NC(=O)C1(CN(C(=O)O)C(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid?

The InChIKey is CCXSSVOLJCZMMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-17(18-5-7-19(27)8-6-18)31-23(34)26(15-33(24(35)36)25(2,3)4)10-13-32(14-11-26)22-20-9-12-28-21(20)29-16-30-22/h5-9,12,16-17H,10-11,13-15H2,1-4H3,(H,31,34)(H,35,36)(H,28,29,30)/t17-/m0/s1.

What are the key properties of tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid?

tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid has a molecular weight of 513.04 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 66673808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).