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

C26H28ClN7O2 — CID 90114715

IUPAC(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)[C@H](C)C4)ncnc3[nH]2)ccn1
InChIInChI=1S/C26H28ClN7O2/c1-16-14-33(9-10-34(16)26(35)31-17(2)18-5-4-6-20(27)11-18)25-21-13-22(32-24(21)29-15-30-25)19-7-8-28-23(12-19)36-3/h4-8,11-13,15-17H,9-10,14H2,1-3H3,(H,31,35)(H,29,30,32)/t16-,17+/m1/s1
InChIKeyWOTCZLJISFHWIQ-SJORKVTESA-N
MW506.01 g/mol
LogP4.66
Rot. Bonds5

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

(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 90114715) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID90114715
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)[C@H](C)C4)ncnc3[nH]2)ccn1
InChIInChI=1S/C26H28ClN7O2/c1-16-14-33(9-10-34(16)26(35)31-17(2)18-5-4-6-20(27)11-18)25-21-13-22(32-24(21)29-15-30-25)19-7-8-28-23(12-19)36-3/h4-8,11-13,15-17H,9-10,14H2,1-3H3,(H,31,35)(H,29,30,32)/t16-,17+/m1/s1
InChIKeyWOTCZLJISFHWIQ-SJORKVTESA-N
XLogP4.66
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 90114715) is (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)[C@H](C)C4)ncnc3[nH]2)ccn1.
What is the InChIKey of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is WOTCZLJISFHWIQ-SJORKVTESA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-16-14-33(9-10-34(16)26(35)31-17(2)18-5-4-6-20(27)11-18)25-21-13-22(32-24(21)29-15-30-25)19-7-8-28-23(12-19)36-3/h4-8,11-13,15-17H,9-10,14H2,1-3H3,(H,31,35)(H,29,30,32)/t16-,17+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 90114715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).