4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

C22H29N7O3S — CID 145440787

IUPAC4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
SMILESCOc1ccc(Nc2ncc(C(=O)NC(C)C)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc1.[H][H]
InChIInChI=1S/C22H27N7O3S.H2/c1-14(2)24-21(30)17-13-23-22(25-15-9-11-16(32-3)12-10-15)28-20(17)27-18-7-6-8-19(26-18)29-33(4,5)31;/h6-14H,1-5H3,(H,24,30)(H2,23,25,26,27,28);1H
InChIKeyNSLMEBHAMNYCGR-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.11
Rot. Bonds8

About 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (PubChem CID 145440787) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
PubChem CID145440787
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
SMILESCOc1ccc(Nc2ncc(C(=O)NC(C)C)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc1.[H][H]
InChIInChI=1S/C22H27N7O3S.H2/c1-14(2)24-21(30)17-13-23-22(25-15-9-11-16(32-3)12-10-15)28-20(17)27-18-7-6-8-19(26-18)29-33(4,5)31;/h6-14H,1-5H3,(H,24,30)(H2,23,25,26,27,28);1H
InChIKeyNSLMEBHAMNYCGR-UHFFFAOYSA-N
XLogP4.11
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen with MolForge

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Related Compounds

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
CID 145440777
4-[(6-tert-butyl-2-pyridinyl)amino]-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 138554147
2-[[4-cyclopropyl-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 167229708
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
CID 145440766
4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 171575493
2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
CID 142557222
5-cyclopropyl-4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 167248397
4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-iodo-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 171575389
2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 167201597
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile
CID 167248040
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
1-[5-(4-methoxyanilino)-2-pyridinyl]-3-propan-2-ylurea
CID 113034206

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
The IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (CID 145440787) is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.
What is the SMILES notation for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
The canonical SMILES for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is COc1ccc(Nc2ncc(C(=O)NC(C)C)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc1.[H][H].
What is the InChIKey of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
The InChIKey is NSLMEBHAMNYCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S.H2/c1-14(2)24-21(30)17-13-23-22(25-15-9-11-16(32-3)12-10-15)28-20(17)27-18-7-6-8-19(26-18)29-33(4,5)31;/h6-14H,1-5H3,(H,24,30)(H2,23,25,26,27,28);1H.
What are the key properties of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen has a molecular weight of 471.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(4-methoxyanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 145440787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).