(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone

C24H26ClN5O — CID 144902899

IUPAC(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2cccc(Cl)c2-c2ncccn2)nc1
InChIInChI=1S/C24H26ClN5O/c1-16-9-10-21(28-14-16)29-15-20-17(2)6-4-13-30(20)24(31)18-7-3-8-19(25)22(18)23-26-11-5-12-27-23/h3,5,7-12,14,17,20H,4,6,13,15H2,1-2H3,(H,28,29)/t17-,20-/m1/s1
InChIKeyGHAOVOXEWOPTQJ-YLJYHZDGSA-N
MW435.96 g/mol
LogP4.85
Rot. Bonds5

About (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone

(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 144902899) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone
PubChem CID144902899
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2cccc(Cl)c2-c2ncccn2)nc1
InChIInChI=1S/C24H26ClN5O/c1-16-9-10-21(28-14-16)29-15-20-17(2)6-4-13-30(20)24(31)18-7-3-8-19(25)22(18)23-26-11-5-12-27-23/h3,5,7-12,14,17,20H,4,6,13,15H2,1-2H3,(H,28,29)/t17-,20-/m1/s1
InChIKeyGHAOVOXEWOPTQJ-YLJYHZDGSA-N
XLogP4.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[(3R)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129025324
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
(3,4-difluoro-2-pyrimidin-2-ylphenyl)-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 163711724
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
(3-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025980
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
[2-[[(5-cyclopropyl-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123139126
(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123174792
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
[3-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025653

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone (CID 144902899) is (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone is Cc1ccc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2cccc(Cl)c2-c2ncccn2)nc1.
What is the InChIKey of (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is GHAOVOXEWOPTQJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-16-9-10-21(28-14-16)29-15-20-17(2)6-4-13-30(20)24(31)18-7-3-8-19(25)22(18)23-26-11-5-12-27-23/h3,5,7-12,14,17,20H,4,6,13,15H2,1-2H3,(H,28,29)/t17-,20-/m1/s1.
What are the key properties of (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone?
(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 435.96 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144902899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).