3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine

C29H35FN8 — CID 20817273

IUPAC3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccncc5)c(F)c4)c4c(N)nccc43)CC2)CC1
InChIInChI=1S/C29H35FN8/c1-36-14-16-37(17-15-36)22-3-5-23(6-4-22)38-26-10-13-33-29(31)27(26)28(35-38)21-2-7-25(24(30)18-21)34-19-20-8-11-32-12-9-20/h2,7-13,18,22-23,34H,3-6,14-17,19H2,1H3,(H2,31,33)
InChIKeyJXQQABYZEDVKOH-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.56
Rot. Bonds6

About 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine

3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine (PubChem CID 20817273) has the molecular formula C29H35FN8 and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine
PubChem CID20817273
Molecular FormulaC29H35FN8
Molecular Weight514.65 g/mol
Exact Mass514.30
IUPAC Name3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccncc5)c(F)c4)c4c(N)nccc43)CC2)CC1
InChIInChI=1S/C29H35FN8/c1-36-14-16-37(17-15-36)22-3-5-23(6-4-22)38-26-10-13-33-29(31)27(26)28(35-38)21-2-7-25(24(30)18-21)34-19-20-8-11-32-12-9-20/h2,7-13,18,22-23,34H,3-6,14-17,19H2,1H3,(H2,31,33)
InChIKeyJXQQABYZEDVKOH-UHFFFAOYSA-N
XLogP4.56
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine?
The IUPAC name of 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine (CID 20817273) is 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine.
What is the SMILES notation for 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine?
The canonical SMILES for 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccncc5)c(F)c4)c4c(N)nccc43)CC2)CC1.
What is the InChIKey of 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine?
The InChIKey is JXQQABYZEDVKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8/c1-36-14-16-37(17-15-36)22-3-5-23(6-4-22)38-26-10-13-33-29(31)27(26)28(35-38)21-2-7-25(24(30)18-21)34-19-20-8-11-32-12-9-20/h2,7-13,18,22-23,34H,3-6,14-17,19H2,1H3,(H2,31,33).
What are the key properties of 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine?
3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine has a molecular weight of 514.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-4-amine is sourced from PubChem (CID 20817273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).