4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane

C28H35ClN6 — CID 142990671

IUPAC4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane
SMILESCc1ccc(-c2cc(N3CCCN(c4ncccc4Cl)CC3C)nc(N3CCCC3C)n2)cc1C
InChIInChI=1S/C28H35ClN6/c1-19-10-11-23(16-20(19)2)25-17-26(32-28(31-25)35-14-6-8-21(35)3)34-15-7-13-33(18-22(34)4)27-24(29)9-5-12-30-27/h5,9-12,16-17,21-22H,6-8,13-15,18H2,1-4H3
InChIKeyFNRRWESDNNTFBO-UHFFFAOYSA-N
MW491.08 g/mol
LogP5.90
Rot. Bonds4

About 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane

4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane (PubChem CID 142990671) has the molecular formula C28H35ClN6 and a molecular weight of 491.08 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane
PubChem CID142990671
Molecular FormulaC28H35ClN6
Molecular Weight491.08 g/mol
Exact Mass490.26
IUPAC Name4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane
SMILESCc1ccc(-c2cc(N3CCCN(c4ncccc4Cl)CC3C)nc(N3CCCC3C)n2)cc1C
InChIInChI=1S/C28H35ClN6/c1-19-10-11-23(16-20(19)2)25-17-26(32-28(31-25)35-14-6-8-21(35)3)34-15-7-13-33(18-22(34)4)27-24(29)9-5-12-30-27/h5,9-12,16-17,21-22H,6-8,13-15,18H2,1-4H3
InChIKeyFNRRWESDNNTFBO-UHFFFAOYSA-N
XLogP5.90
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
CID 70990736
4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
CID 87589309
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 90804679
4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 142990886
[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 59168319
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
CID 11599006
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 66838862
4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine
CID 90999058
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
CID 90743821
4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine
CID 91245694
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 66838813

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane (CID 142990671) is 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane is Cc1ccc(-c2cc(N3CCCN(c4ncccc4Cl)CC3C)nc(N3CCCC3C)n2)cc1C.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane?
The InChIKey is FNRRWESDNNTFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6/c1-19-10-11-23(16-20(19)2)25-17-26(32-28(31-25)35-14-6-8-21(35)3)34-15-7-13-33(18-22(34)4)27-24(29)9-5-12-30-27/h5,9-12,16-17,21-22H,6-8,13-15,18H2,1-4H3.
What are the key properties of 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane?
4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane has a molecular weight of 491.08 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane is sourced from PubChem (CID 142990671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).