N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C31H29N5O3S — CID 67040273

IUPACN-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCOc1ccc(Sc2ccc(C(=O)Nc3cccc(OC)c3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C31H29N5O3S/c1-19(2)26-14-13-25-29(35-26)32-18-33-30(25)36-27-16-20(31(37)34-21-6-5-7-23(17-21)39-4)8-15-28(27)40-24-11-9-22(38-3)10-12-24/h5-19H,1-4H3,(H,34,37)(H,32,33,35,36)
InChIKeyKHZCIFNATTZQCB-UHFFFAOYSA-N
MW551.67 g/mol
LogP7.31
Rot. Bonds9

About N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040273) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040273
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC NameN-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCOc1ccc(Sc2ccc(C(=O)Nc3cccc(OC)c3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C31H29N5O3S/c1-19(2)26-14-13-25-29(35-26)32-18-33-30(25)36-27-16-20(31(37)34-21-6-5-7-23(17-21)39-4)8-15-28(27)40-24-11-9-22(38-3)10-12-24/h5-19H,1-4H3,(H,34,37)(H,32,33,35,36)
InChIKeyKHZCIFNATTZQCB-UHFFFAOYSA-N
XLogP7.31
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide
CID 67040309
N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69023068
4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040834
4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide
CID 58298720
4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67041117
4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040863
3-(dimethylamino)propyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040636
4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 86615555
tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040758
N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040166
N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide
CID 67040950
4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040769

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040273) is N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is COc1ccc(Sc2ccc(C(=O)Nc3cccc(OC)c3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1.
What is the InChIKey of N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is KHZCIFNATTZQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-19(2)26-14-13-25-29(35-26)32-18-33-30(25)36-27-16-20(31(37)34-21-6-5-7-23(17-21)39-4)8-15-28(27)40-24-11-9-22(38-3)10-12-24/h5-19H,1-4H3,(H,34,37)(H,32,33,35,36).
What are the key properties of N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 551.67 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).