[4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid

C30H40ClN9O3 — CID 134363006

IUPAC[4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid
SMILESCN1CCN(CCCn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.O=CO
InChIInChI=1S/C29H38ClN9O.CH2O2/c1-35-16-18-36(19-17-35)11-3-12-38-21-25(20-31-38)32-28-33-27-26(4-2-13-39(27)34-28)37-14-9-29(22-40,10-15-37)23-5-7-24(30)8-6-23;2-1-3/h2,4-8,13,20-21,40H,3,9-12,14-19,22H2,1H3,(H,32,34);1H,(H,2,3)
InChIKeyYZYUQZZRNLYXNY-UHFFFAOYSA-N
MW610.16 g/mol
LogP3.19
Rot. Bonds9

About [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid

[4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid (PubChem CID 134363006) has the molecular formula C30H40ClN9O3 and a molecular weight of 610.16 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid
PubChem CID134363006
Molecular FormulaC30H40ClN9O3
Molecular Weight610.16 g/mol
Exact Mass609.29
IUPAC Name[4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid
SMILESCN1CCN(CCCn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.O=CO
InChIInChI=1S/C29H38ClN9O.CH2O2/c1-35-16-18-36(19-17-35)11-3-12-38-21-25(20-31-38)32-28-33-27-26(4-2-13-39(27)34-28)37-14-9-29(22-40,10-15-37)23-5-7-24(30)8-6-23;2-1-3/h2,4-8,13,20-21,40H,3,9-12,14-19,22H2,1H3,(H,32,34);1H,(H,2,3)
InChIKeyYZYUQZZRNLYXNY-UHFFFAOYSA-N
XLogP3.19
TPSA127.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid?
The IUPAC name of [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid (CID 134363006) is [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid.
What is the SMILES notation for [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid?
The canonical SMILES for [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid is CN1CCN(CCCn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.O=CO.
What is the InChIKey of [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid?
The InChIKey is YZYUQZZRNLYXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN9O.CH2O2/c1-35-16-18-36(19-17-35)11-3-12-38-21-25(20-31-38)32-28-33-27-26(4-2-13-39(27)34-28)37-14-9-29(22-40,10-15-37)23-5-7-24(30)8-6-23;2-1-3/h2,4-8,13,20-21,40H,3,9-12,14-19,22H2,1H3,(H,32,34);1H,(H,2,3).
What are the key properties of [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid?
[4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid has a molecular weight of 610.16 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;formic acid is sourced from PubChem (CID 134363006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).