N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C32H37FN8O2 — CID 162502955

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCCn1cc(N2C[C@@H](c3nc4c(C)c(-c5cccc(F)c5)nc(NCc5ccc(OC)cc5OC)n4n3)CC[C@H]2C)cn1
InChIInChI=1S/C32H37FN8O2/c1-6-39-19-26(17-35-39)40-18-24(11-10-20(40)2)30-37-31-21(3)29(22-8-7-9-25(33)14-22)36-32(41(31)38-30)34-16-23-12-13-27(42-4)15-28(23)43-5/h7-9,12-15,17,19-20,24H,6,10-11,16,18H2,1-5H3,(H,34,36)/t20-,24+/m1/s1
InChIKeyPXDHSVDWUJGHDH-YKSBVNFPSA-N
MW584.70 g/mol
LogP5.86
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 162502955) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID162502955
Molecular FormulaC32H37FN8O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCCn1cc(N2C[C@@H](c3nc4c(C)c(-c5cccc(F)c5)nc(NCc5ccc(OC)cc5OC)n4n3)CC[C@H]2C)cn1
InChIInChI=1S/C32H37FN8O2/c1-6-39-19-26(17-35-39)40-18-24(11-10-20(40)2)30-37-31-21(3)29(22-8-7-9-25(33)14-22)36-32(41(31)38-30)34-16-23-12-13-27(42-4)15-28(23)43-5/h7-9,12-15,17,19-20,24H,6,10-11,16,18H2,1-5H3,(H,34,36)/t20-,24+/m1/s1
InChIKeyPXDHSVDWUJGHDH-YKSBVNFPSA-N
XLogP5.86
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 162502955) is N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is CCn1cc(N2C[C@@H](c3nc4c(C)c(-c5cccc(F)c5)nc(NCc5ccc(OC)cc5OC)n4n3)CC[C@H]2C)cn1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is PXDHSVDWUJGHDH-YKSBVNFPSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-6-39-19-26(17-35-39)40-18-24(11-10-20(40)2)30-37-31-21(3)29(22-8-7-9-25(33)14-22)36-32(41(31)38-30)34-16-23-12-13-27(42-4)15-28(23)43-5/h7-9,12-15,17,19-20,24H,6,10-11,16,18H2,1-5H3,(H,34,36)/t20-,24+/m1/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 584.70 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[(3S,6R)-1-(1-ethylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-(3-fluorophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 162502955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).