N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine

C27H25FN6O2 — CID 90180612

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C)c(OC)c1
InChIInChI=1S/C27H25FN6O2/c1-17-14-30-26(32-25(17)31-15-18-10-11-20(35-2)13-23(18)36-3)24-21-8-6-12-29-27(21)34(33-24)16-19-7-4-5-9-22(19)28/h4-14H,15-16H2,1-3H3,(H,30,31,32)
InChIKeyBHAYJMUOBHUPTI-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.01
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine (PubChem CID 90180612) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
PubChem CID90180612
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C)c(OC)c1
InChIInChI=1S/C27H25FN6O2/c1-17-14-30-26(32-25(17)31-15-18-10-11-20(35-2)13-23(18)36-3)24-21-8-6-12-29-27(21)34(33-24)16-19-7-4-5-9-22(19)28/h4-14H,15-16H2,1-3H3,(H,30,31,32)
InChIKeyBHAYJMUOBHUPTI-UHFFFAOYSA-N
XLogP5.01
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine (CID 90180612) is N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine is COc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
The InChIKey is BHAYJMUOBHUPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-17-14-30-26(32-25(17)31-15-18-10-11-20(35-2)13-23(18)36-3)24-21-8-6-12-29-27(21)34(33-24)16-19-7-4-5-9-22(19)28/h4-14H,15-16H2,1-3H3,(H,30,31,32).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine has a molecular weight of 484.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 90180612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).