4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C23H27N5OS — CID 118724817

IUPAC4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccsc3)n2)CC1
InChIInChI=1S/C23H27N5OS/c24-22(29)18-8-6-17(7-9-18)14-26-23-27-20(19-10-11-30-15-19)12-21(28-23)25-13-16-4-2-1-3-5-16/h1-5,10-12,15,17-18H,6-9,13-14H2,(H2,24,29)(H2,25,26,27,28)
InChIKeyZKMUWCXVSSHHPE-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.52
Rot. Bonds8

About 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724817) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724817
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccsc3)n2)CC1
InChIInChI=1S/C23H27N5OS/c24-22(29)18-8-6-17(7-9-18)14-26-23-27-20(19-10-11-30-15-19)12-21(28-23)25-13-16-4-2-1-3-5-16/h1-5,10-12,15,17-18H,6-9,13-14H2,(H2,24,29)(H2,25,26,27,28)
InChIKeyZKMUWCXVSSHHPE-UHFFFAOYSA-N
XLogP4.52
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminophenyl)-4-((4-(thiophen-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570892
(1r,4r)-4-(((4-(Benzo[b]thiophen-3-yl)-6-(benzylamino)pyrimidin-2-yl)amino)methyl)cyclohexanecarboxamide
CID 101910777
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide
CID 141482984
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 645574
N-Benzyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 993268
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 993301
2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1140873
N-[3-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenyl]acetamide
CID 4786429
N-(4,6-di(thiophen-3-yl)pyrimidin-2-yl)butyramide
CID 44203644
2-(4-methylsulfonylphenyl)-6-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 44456543
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527825
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527849

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724817) is 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccsc3)n2)CC1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is ZKMUWCXVSSHHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c24-22(29)18-8-6-17(7-9-18)14-26-23-27-20(19-10-11-30-15-19)12-21(28-23)25-13-16-4-2-1-3-5-16/h1-5,10-12,15,17-18H,6-9,13-14H2,(H2,24,29)(H2,25,26,27,28).
What are the key properties of 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(benzylamino)-6-thiophen-3-ylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).