4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide

C30H29N7OS — CID 67041128

IUPAC4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4ccncc4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C30H29N7OS/c1-18(2)25-10-9-24-28(36-25)33-17-34-29(24)37-26-16-21(30(38)35-19(3)20-12-14-32-15-13-20)4-11-27(26)39-23-7-5-22(31)6-8-23/h4-19H,31H2,1-3H3,(H,35,38)(H,33,34,36,37)
InChIKeyCYCSWDZWCOWOKB-UHFFFAOYSA-N
MW535.68 g/mol
LogP6.51
Rot. Bonds8

About 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide

4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide (PubChem CID 67041128) has the molecular formula C30H29N7OS and a molecular weight of 535.68 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide
PubChem CID67041128
Molecular FormulaC30H29N7OS
Molecular Weight535.68 g/mol
Exact Mass535.22
IUPAC Name4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4ccncc4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C30H29N7OS/c1-18(2)25-10-9-24-28(36-25)33-17-34-29(24)37-26-16-21(30(38)35-19(3)20-12-14-32-15-13-20)4-11-27(26)39-23-7-5-22(31)6-8-23/h4-19H,31H2,1-3H3,(H,35,38)(H,33,34,36,37)
InChIKeyCYCSWDZWCOWOKB-UHFFFAOYSA-N
XLogP6.51
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide (CID 67041128) is 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4ccncc4)ccc3Sc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide?
The InChIKey is CYCSWDZWCOWOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7OS/c1-18(2)25-10-9-24-28(36-25)33-17-34-29(24)37-26-16-21(30(38)35-19(3)20-12-14-32-15-13-20)4-11-27(26)39-23-7-5-22(31)6-8-23/h4-19H,31H2,1-3H3,(H,35,38)(H,33,34,36,37).
What are the key properties of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide?
4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide has a molecular weight of 535.68 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 67041128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).