N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide

C23H25N5O2 — CID 156753007

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1Nc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C23H25N5O2/c1-15-8-9-16(23(30)27-18-6-2-3-7-20(18)29)13-19(15)26-21-10-12-25-22(28-21)17-5-4-11-24-14-17/h4-5,8-14,18,20,29H,2-3,6-7H2,1H3,(H,27,30)(H,25,26,28)/t18-,20-/m0/s1
InChIKeyWDNXTCMGBBIQKE-ICSRJNTNSA-N
MW403.49 g/mol
LogP3.62
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide (PubChem CID 156753007) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
PubChem CID156753007
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1Nc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C23H25N5O2/c1-15-8-9-16(23(30)27-18-6-2-3-7-20(18)29)13-19(15)26-21-10-12-25-22(28-21)17-5-4-11-24-14-17/h4-5,8-14,18,20,29H,2-3,6-7H2,1H3,(H,27,30)(H,25,26,28)/t18-,20-/m0/s1
InChIKeyWDNXTCMGBBIQKE-ICSRJNTNSA-N
XLogP3.62
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide with MolForge

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Related Compounds

5-(3-chlorophenyl)-N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 156753087
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylpyridine-4-carboxamide
CID 106753486
trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 69183255
3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753165
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224
3-hydroxy-N-(2-hydroxycyclohexyl)-4-methylbenzamide
CID 62367156
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzamide
CID 156753141
N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide
CID 156753004
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[[6-(propan-2-ylamino)-3-pyridinyl]methylamino]benzamide
CID 156753105
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 70788637

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide (CID 156753007) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide is Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1Nc1ccnc(-c2cccnc2)n1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide?
The InChIKey is WDNXTCMGBBIQKE-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-8-9-16(23(30)27-18-6-2-3-7-20(18)29)13-19(15)26-21-10-12-25-22(28-21)17-5-4-11-24-14-17/h4-5,8-14,18,20,29H,2-3,6-7H2,1H3,(H,27,30)(H,25,26,28)/t18-,20-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide has a molecular weight of 403.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 156753007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).