(2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C27H28ClFN6O2 — CID 90114442

About (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

(2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 90114442) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 90114442
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• SMILES: COc1cc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)C[C@H]2C)ccc1Cl
• InChI: InChI=1S/C27H28ClFN6O2/c1-16-14-34(10-11-35(16)27(36)32-17(2)19-6-9-22(28)24(12-19)37-3)26-21-13-23(33-25(21)30-15-31-26)18-4-7-20(29)8-5-18/h4-9,12-13,15-17H,10-11,14H2,1-3H3,(H,32,36)(H,30,31,33)/t16-,17+/m1/s1
• InChIKey: RRCIVCNEDOIBHS-SJORKVTESA-N
• XLogP: 5.41
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 90114442) is (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is COc1cc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)C[C@H]2C)ccc1Cl.

What is the InChIKey of (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The InChIKey is RRCIVCNEDOIBHS-SJORKVTESA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-16-14-34(10-11-35(16)27(36)32-17(2)19-6-9-22(28)24(12-19)37-3)26-21-13-23(33-25(21)30-15-31-26)18-4-7-20(29)8-5-18/h4-9,12-13,15-17H,10-11,14H2,1-3H3,(H,32,36)(H,30,31,33)/t16-,17+/m1/s1.

What are the key properties of (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

(2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 523.01 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 90114442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).