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

C29H34N8O3 — CID 70654997

IUPACbenzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C29H34N8O3/c1-21-31-26(18-28(32-21)37-13-11-36(12-14-37)15-16-38)33-27-17-25(34-35-27)24-9-7-22(8-10-24)19-30-29(39)40-20-23-5-3-2-4-6-23/h2-10,17-18,38H,11-16,19-20H2,1H3,(H,30,39)(H2,31,32,33,34,35)
InChIKeyAPKGZIMGNRKAIK-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.46
Rot. Bonds10

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

benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70654997) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70654997
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Namebenzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C29H34N8O3/c1-21-31-26(18-28(32-21)37-13-11-36(12-14-37)15-16-38)33-27-17-25(34-35-27)24-9-7-22(8-10-24)19-30-29(39)40-20-23-5-3-2-4-6-23/h2-10,17-18,38H,11-16,19-20H2,1H3,(H,30,39)(H2,31,32,33,34,35)
InChIKeyAPKGZIMGNRKAIK-UHFFFAOYSA-N
XLogP3.46
TPSA131.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70654997) is benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is APKGZIMGNRKAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-21-31-26(18-28(32-21)37-13-11-36(12-14-37)15-16-38)33-27-17-25(34-35-27)24-9-7-22(8-10-24)19-30-29(39)40-20-23-5-3-2-4-6-23/h2-10,17-18,38H,11-16,19-20H2,1H3,(H,30,39)(H2,31,32,33,34,35).
What are the key properties of benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70654997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).