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

C27H29ClN6O2 — CID 90114426

IUPAC(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)C[C@H]2C)cc1
InChIInChI=1S/C27H29ClN6O2/c1-17-15-33(12-13-34(17)27(35)31-18(2)19-6-10-22(36-3)11-7-19)26-23-14-24(32-25(23)29-16-30-26)20-4-8-21(28)9-5-20/h4-11,14,16-18H,12-13,15H2,1-3H3,(H,31,35)(H,29,30,32)/t17-,18-/m1/s1
InChIKeyPWPWMOFPAAIFOO-QZTJIDSGSA-N
MW505.02 g/mol
LogP5.27
Rot. Bonds5

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

(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 90114426) 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-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID90114426
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-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)C[C@H]2C)cc1
InChIInChI=1S/C27H29ClN6O2/c1-17-15-33(12-13-34(17)27(35)31-18(2)19-6-10-22(36-3)11-7-19)26-23-14-24(32-25(23)29-16-30-26)20-4-8-21(28)9-5-20/h4-11,14,16-18H,12-13,15H2,1-3H3,(H,31,35)(H,29,30,32)/t17-,18-/m1/s1
InChIKeyPWPWMOFPAAIFOO-QZTJIDSGSA-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

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Related Compounds

(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114583
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 73389456
(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-(3-chlorophenyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158372571
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 158454290
4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 157097768
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90115104
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640617
(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 155749520
(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 166049471
2,5-dichloro-N-[1-(4-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 114918638
1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one
CID 158543600

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (CID 90114426) is (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-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-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is COc1ccc([C@@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)C[C@H]2C)cc1.
What is the InChIKey of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is PWPWMOFPAAIFOO-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-17-15-33(12-13-34(17)27(35)31-18(2)19-6-10-22(36-3)11-7-19)26-23-14-24(32-25(23)29-16-30-26)20-4-8-21(28)9-5-20/h4-11,14,16-18H,12-13,15H2,1-3H3,(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-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-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-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 90114426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).