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

C27H29ClN6O2 — CID 90114556

IUPAC(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)C[C@H]2C)c1
InChIInChI=1S/C27H29ClN6O2/c1-17-15-33(11-12-34(17)27(35)31-18(2)20-5-4-6-22(13-20)36-3)26-23-14-24(32-25(23)29-16-30-26)19-7-9-21(28)10-8-19/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,31,35)(H,29,30,32)/t17-,18+/m1/s1
InChIKeyGVWPLHMHRIMZFZ-MSOLQXFVSA-N
MW505.02 g/mol
LogP5.27
Rot. Bonds5

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

(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 90114556) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID90114556
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)C[C@H]2C)c1
InChIInChI=1S/C27H29ClN6O2/c1-17-15-33(11-12-34(17)27(35)31-18(2)20-5-4-6-22(13-20)36-3)26-23-14-24(32-25(23)29-16-30-26)19-7-9-21(28)10-8-19/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,31,35)(H,29,30,32)/t17-,18+/m1/s1
InChIKeyGVWPLHMHRIMZFZ-MSOLQXFVSA-N
XLogP5.27
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (CID 90114556) is (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)C[C@H]2C)c1.
What is the InChIKey of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is GVWPLHMHRIMZFZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-17-15-33(11-12-34(17)27(35)31-18(2)20-5-4-6-22(13-20)36-3)26-23-14-24(32-25(23)29-16-30-26)19-7-9-21(28)10-8-19/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,31,35)(H,29,30,32)/t17-,18+/m1/s1.
What are the key properties of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 90114556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).