N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

C27H30ClN7O2 — CID 73389371

About N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 73389371) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 73389371
• Molecular Formula: C27H30ClN7O2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(Cl)cc5)C(C)(C)C4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C27H30ClN7O2/c1-17(18-5-7-20(28)8-6-18)32-26(36)35-12-11-34(15-27(35,2)3)25-21-14-22(33-24(21)30-16-31-25)19-9-10-29-23(13-19)37-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,32,36)(H,30,31,33)/t17-/m0/s1
• InChIKey: KUMHYRSYIXAMCZ-KRWDZBQOSA-N
• XLogP: 5.05
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (CID 73389371) is N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(Cl)cc5)C(C)(C)C4)ncnc3[nH]2)ccn1.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The InChIKey is KUMHYRSYIXAMCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-17(18-5-7-20(28)8-6-18)32-26(36)35-12-11-34(15-27(35,2)3)25-21-14-22(33-24(21)30-16-31-25)19-9-10-29-23(13-19)37-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,32,36)(H,30,31,33)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 520.04 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 73389371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).