4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol

C28H31N5OS — CID 66808619

IUPAC4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
SMILESCC(C)c1ccc2c(Nc3cc(NCC4CCCC4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C28H31N5OS/c1-18(2)24-13-12-23-27(32-24)30-17-31-28(23)33-25-15-20(29-16-19-5-3-4-6-19)7-14-26(25)35-22-10-8-21(34)9-11-22/h7-15,17-19,29,34H,3-6,16H2,1-2H3,(H,30,31,32,33)
InChIKeyDXMXQKWCVUDZER-UHFFFAOYSA-N
MW485.66 g/mol
LogP7.35
Rot. Bonds8

About 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol

4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol (PubChem CID 66808619) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
PubChem CID66808619
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
SMILESCC(C)c1ccc2c(Nc3cc(NCC4CCCC4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C28H31N5OS/c1-18(2)24-13-12-23-27(32-24)30-17-31-28(23)33-25-15-20(29-16-19-5-3-4-6-19)7-14-26(25)35-22-10-8-21(34)9-11-22/h7-15,17-19,29,34H,3-6,16H2,1-2H3,(H,30,31,32,33)
InChIKeyDXMXQKWCVUDZER-UHFFFAOYSA-N
XLogP7.35
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The IUPAC name of 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol (CID 66808619) is 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol.
What is the SMILES notation for 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The canonical SMILES for 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol is CC(C)c1ccc2c(Nc3cc(NCC4CCCC4)ccc3Sc3ccc(O)cc3)ncnc2n1.
What is the InChIKey of 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The InChIKey is DXMXQKWCVUDZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-18(2)24-13-12-23-27(32-24)30-17-31-28(23)33-25-15-20(29-16-19-5-3-4-6-19)7-14-26(25)35-22-10-8-21(34)9-11-22/h7-15,17-19,29,34H,3-6,16H2,1-2H3,(H,30,31,32,33).
What are the key properties of 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol has a molecular weight of 485.66 g/mol, XLogP of 7.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopentylmethylamino)-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol is sourced from PubChem (CID 66808619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).