1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C24H28N6O3 — CID 46198482

IUPAC1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(NC3(CO)CCCC3)c2C1
InChIInChI=1S/C24H28N6O3/c1-16(32)30-11-8-20-19(13-30)22(29-24(14-31)9-2-3-10-24)28-23(27-20)26-18-6-4-17(5-7-18)21-12-25-15-33-21/h4-7,12,15,31H,2-3,8-11,13-14H2,1H3,(H2,26,27,28,29)
InChIKeyHQLZAJNGNOBDCZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 46198482) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID46198482
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(NC3(CO)CCCC3)c2C1
InChIInChI=1S/C24H28N6O3/c1-16(32)30-11-8-20-19(13-30)22(29-24(14-31)9-2-3-10-24)28-23(27-20)26-18-6-4-17(5-7-18)21-12-25-15-33-21/h4-7,12,15,31H,2-3,8-11,13-14H2,1H3,(H2,26,27,28,29)
InChIKeyHQLZAJNGNOBDCZ-UHFFFAOYSA-N
XLogP3.50
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 46198482) is 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(NC3(CO)CCCC3)c2C1.
What is the InChIKey of 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is HQLZAJNGNOBDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-16(32)30-11-8-20-19(13-30)22(29-24(14-31)9-2-3-10-24)28-23(27-20)26-18-6-4-17(5-7-18)21-12-25-15-33-21/h4-7,12,15,31H,2-3,8-11,13-14H2,1H3,(H2,26,27,28,29).
What are the key properties of 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 448.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(hydroxymethyl)cyclopentyl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 46198482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).