N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide

C30H27N5O3S — CID 67040309

IUPACN-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Sc3ccc(O)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)c1
InChIInChI=1S/C30H27N5O3S/c1-18(2)25-13-12-24-28(34-25)31-17-32-29(24)35-26-16-20(33-30(37)19-5-4-6-22(15-19)38-3)7-14-27(26)39-23-10-8-21(36)9-11-23/h4-18,36H,1-3H3,(H,33,37)(H,31,32,34,35)
InChIKeyHRQCKXSAUIJUGI-UHFFFAOYSA-N
MW537.65 g/mol
LogP7.01
Rot. Bonds8

About N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide

N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide (PubChem CID 67040309) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide
PubChem CID67040309
Molecular FormulaC30H27N5O3S
Molecular Weight537.65 g/mol
Exact Mass537.18
IUPAC NameN-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Sc3ccc(O)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)c1
InChIInChI=1S/C30H27N5O3S/c1-18(2)25-13-12-24-28(34-25)31-17-32-29(24)35-26-16-20(33-30(37)19-5-4-6-22(15-19)38-3)7-14-27(26)39-23-10-8-21(36)9-11-23/h4-18,36H,1-3H3,(H,33,37)(H,31,32,34,35)
InChIKeyHRQCKXSAUIJUGI-UHFFFAOYSA-N
XLogP7.01
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040273
N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide
CID 67040950
4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040834
3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide
CID 67040435
tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 59376882
4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
CID 66808679
methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate
CID 67041202
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
4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69264024
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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide (CID 67040309) is N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(Sc3ccc(O)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)c1.
What is the InChIKey of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide?
The InChIKey is HRQCKXSAUIJUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S/c1-18(2)25-13-12-24-28(34-25)31-17-32-29(24)35-26-16-20(33-30(37)19-5-4-6-22(15-19)38-3)7-14-27(26)39-23-10-8-21(36)9-11-23/h4-18,36H,1-3H3,(H,33,37)(H,31,32,34,35).
What are the key properties of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide?
N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide has a molecular weight of 537.65 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 67040309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).