[4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine

C28H34N8 — CID 68760504

IUPAC[4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine
SMILESCC(C)N1CCN(CCn2cc(-c3cncc(-c4cc(CN)nc(-c5ccccn5)c4)c3)cn2)CC1
InChIInChI=1S/C28H34N8/c1-21(2)35-10-7-34(8-11-35)9-12-36-20-25(19-32-36)24-13-23(17-30-18-24)22-14-26(16-29)33-28(15-22)27-5-3-4-6-31-27/h3-6,13-15,17-21H,7-12,16,29H2,1-2H3
InChIKeyUHEUPOABKWDYHY-UHFFFAOYSA-N
MW482.64 g/mol
LogP3.55
Rot. Bonds8

About [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine

[4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine (PubChem CID 68760504) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine
PubChem CID68760504
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name[4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine
SMILESCC(C)N1CCN(CCn2cc(-c3cncc(-c4cc(CN)nc(-c5ccccn5)c4)c3)cn2)CC1
InChIInChI=1S/C28H34N8/c1-21(2)35-10-7-34(8-11-35)9-12-36-20-25(19-32-36)24-13-23(17-30-18-24)22-14-26(16-29)33-28(15-22)27-5-3-4-6-31-27/h3-6,13-15,17-21H,7-12,16,29H2,1-2H3
InChIKeyUHEUPOABKWDYHY-UHFFFAOYSA-N
XLogP3.55
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine?
The IUPAC name of [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine (CID 68760504) is [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine.
What is the SMILES notation for [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine?
The canonical SMILES for [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine is CC(C)N1CCN(CCn2cc(-c3cncc(-c4cc(CN)nc(-c5ccccn5)c4)c3)cn2)CC1.
What is the InChIKey of [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine?
The InChIKey is UHEUPOABKWDYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8/c1-21(2)35-10-7-34(8-11-35)9-12-36-20-25(19-32-36)24-13-23(17-30-18-24)22-14-26(16-29)33-28(15-22)27-5-3-4-6-31-27/h3-6,13-15,17-21H,7-12,16,29H2,1-2H3.
What are the key properties of [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine?
[4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine has a molecular weight of 482.64 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-6-pyridin-2-yl-2-pyridinyl]methanamine is sourced from PubChem (CID 68760504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).