benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C27H30N8O2 — CID 70690710

IUPACbenzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCNCC2)n1
InChIInChI=1S/C27H30N8O2/c1-19-30-24(16-26(31-19)35-13-11-28-12-14-35)32-25-15-23(33-34-25)22-9-7-20(8-10-22)17-29-27(36)37-18-21-5-3-2-4-6-21/h2-10,15-16,28H,11-14,17-18H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyZNXFJCPQRCAINI-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.75
Rot. Bonds8

About benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70690710) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70690710
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Namebenzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCNCC2)n1
InChIInChI=1S/C27H30N8O2/c1-19-30-24(16-26(31-19)35-13-11-28-12-14-35)32-25-15-23(33-34-25)22-9-7-20(8-10-22)17-29-27(36)37-18-21-5-3-2-4-6-21/h2-10,15-16,28H,11-14,17-18H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyZNXFJCPQRCAINI-UHFFFAOYSA-N
XLogP3.75
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70690710) is benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCNCC2)n1.
What is the InChIKey of benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is ZNXFJCPQRCAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-19-30-24(16-26(31-19)35-13-11-28-12-14-35)32-25-15-23(33-34-25)22-9-7-20(8-10-22)17-29-27(36)37-18-21-5-3-2-4-6-21/h2-10,15-16,28H,11-14,17-18H2,1H3,(H,29,36)(H2,30,31,32,33,34).
What are the key properties of benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 498.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70690710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).