N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C25H25ClN6O — CID 160909800

IUPACN-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccccc5Cl)CC4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H25ClN6O/c1-17-6-8-18(9-7-17)22-14-20-23(30-22)28-16-29-24(20)31-10-12-32(13-11-31)25(33)27-15-19-4-2-3-5-21(19)26/h2-9,14,16H,10-13,15H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyZTVOUALKTUUAOS-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.62
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 160909800) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID160909800
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccccc5Cl)CC4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H25ClN6O/c1-17-6-8-18(9-7-17)22-14-20-23(30-22)28-16-29-24(20)31-10-12-32(13-11-31)25(33)27-15-19-4-2-3-5-21(19)26/h2-9,14,16H,10-13,15H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyZTVOUALKTUUAOS-UHFFFAOYSA-N
XLogP4.62
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107799
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 158454290
N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90137142
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 73389456
N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195371
N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 90114428
4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 157097768
N-[(2-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108897251
N-[(2-chlorophenyl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69179639
N-[(2,4-dimethylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60551137
N-ethyl-4-(8-methylquinazolin-4-yl)piperazine-1-carboxamide
CID 133387176

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 160909800) is N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccccc5Cl)CC4)ncnc3[nH]2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ZTVOUALKTUUAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-17-6-8-18(9-7-17)22-14-20-23(30-22)28-16-29-24(20)31-10-12-32(13-11-31)25(33)27-15-19-4-2-3-5-21(19)26/h2-9,14,16H,10-13,15H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 160909800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).