N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide

C28H22N6OS — CID 71304469

IUPACN-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H22N6OS/c1-18-8-11-23(16-25(18)33-27-30-14-12-24(32-27)22-7-4-13-29-17-22)31-28(36)34-26(35)21-10-9-19-5-2-3-6-20(19)15-21/h2-17H,1H3,(H,30,32,33)(H2,31,34,35,36)
InChIKeyDCNZUJLHMCLLLR-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.87
Rot. Bonds5

About N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide

N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 71304469) has the molecular formula C28H22N6OS and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID71304469
Molecular FormulaC28H22N6OS
Molecular Weight490.59 g/mol
Exact Mass490.16
IUPAC NameN-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H22N6OS/c1-18-8-11-23(16-25(18)33-27-30-14-12-24(32-27)22-7-4-13-29-17-22)31-28(36)34-26(35)21-10-9-19-5-2-3-6-20(19)15-21/h2-17H,1H3,(H,30,32,33)(H2,31,34,35,36)
InChIKeyDCNZUJLHMCLLLR-UHFFFAOYSA-N
XLogP5.87
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-carboxamide
CID 11625869
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 59198165
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 59198168
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 59198128
N-benzhydryl-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214313
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide
CID 91225564

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 71304469) is N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide is Cc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is DCNZUJLHMCLLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6OS/c1-18-8-11-23(16-25(18)33-27-30-14-12-24(32-27)22-7-4-13-29-17-22)31-28(36)34-26(35)21-10-9-19-5-2-3-6-20(19)15-21/h2-17H,1H3,(H,30,32,33)(H2,31,34,35,36).
What are the key properties of N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide?
N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 71304469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).