5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one

C32H37FN8O4 — CID 146650435

IUPAC5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCN(c5cnn(CCCC(C)=O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C32H37FN8O4/c1-20(42)7-5-12-40-19-23(17-35-40)39-11-6-8-22(18-39)30-37-31-25-14-26(33)29(45-4)15-27(25)36-32(41(31)38-30)34-16-21-9-10-24(43-2)13-28(21)44-3/h9-10,13-15,17,19,22H,5-8,11-12,16,18H2,1-4H3,(H,34,36)/t22-/m1/s1
InChIKeyMMAAVCCNNWZHGE-JOCHJYFZSA-N
MW616.70 g/mol
LogP5.00
Rot. Bonds12

About 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one

5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one (PubChem CID 146650435) has the molecular formula C32H37FN8O4 and a molecular weight of 616.70 g/mol. Its IUPAC name is 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
PubChem CID146650435
Molecular FormulaC32H37FN8O4
Molecular Weight616.70 g/mol
Exact Mass616.29
IUPAC Name5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCN(c5cnn(CCCC(C)=O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C32H37FN8O4/c1-20(42)7-5-12-40-19-23(17-35-40)39-11-6-8-22(18-39)30-37-31-25-14-26(33)29(45-4)15-27(25)36-32(41(31)38-30)34-16-21-9-10-24(43-2)13-28(21)44-3/h9-10,13-15,17,19,22H,5-8,11-12,16,18H2,1-4H3,(H,34,36)/t22-/m1/s1
InChIKeyMMAAVCCNNWZHGE-JOCHJYFZSA-N
XLogP5.00
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?
The IUPAC name of 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one (CID 146650435) is 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one.
What is the SMILES notation for 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?
The canonical SMILES for 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one is COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCN(c5cnn(CCCC(C)=O)c5)C4)nn23)c(OC)c1.
What is the InChIKey of 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?
The InChIKey is MMAAVCCNNWZHGE-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37FN8O4/c1-20(42)7-5-12-40-19-23(17-35-40)39-11-6-8-22(18-39)30-37-31-25-14-26(33)29(45-4)15-27(25)36-32(41(31)38-30)34-16-21-9-10-24(43-2)13-28(21)44-3/h9-10,13-15,17,19,22H,5-8,11-12,16,18H2,1-4H3,(H,34,36)/t22-/m1/s1.
What are the key properties of 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?
5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one has a molecular weight of 616.70 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one is sourced from PubChem (CID 146650435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).