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

C28H33N9O3 — CID 70661438

IUPACpyridin-3-ylmethyl 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)OCc4cccnc4)cc3)[nH]n2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C28H33N9O3/c1-20-31-25(16-27(32-20)37-11-9-36(10-12-37)13-14-38)33-26-15-24(34-35-26)23-6-4-21(5-7-23)18-30-28(39)40-19-22-3-2-8-29-17-22/h2-8,15-17,38H,9-14,18-19H2,1H3,(H,30,39)(H2,31,32,33,34,35)
InChIKeyDLDQLFJKMNRZQR-UHFFFAOYSA-N
MW543.63 g/mol
LogP2.85
Rot. Bonds10

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

pyridin-3-ylmethyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70661438) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is pyridin-3-ylmethyl 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 Namepyridin-3-ylmethyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70661438
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Namepyridin-3-ylmethyl 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)OCc4cccnc4)cc3)[nH]n2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C28H33N9O3/c1-20-31-25(16-27(32-20)37-11-9-36(10-12-37)13-14-38)33-26-15-24(34-35-26)23-6-4-21(5-7-23)18-30-28(39)40-19-22-3-2-8-29-17-22/h2-8,15-17,38H,9-14,18-19H2,1H3,(H,30,39)(H2,31,32,33,34,35)
InChIKeyDLDQLFJKMNRZQR-UHFFFAOYSA-N
XLogP2.85
TPSA144.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze pyridin-3-ylmethyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 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 pyridin-3-ylmethyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70661438) is pyridin-3-ylmethyl 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 pyridin-3-ylmethyl 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 pyridin-3-ylmethyl 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)OCc4cccnc4)cc3)[nH]n2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of pyridin-3-ylmethyl 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 DLDQLFJKMNRZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-20-31-25(16-27(32-20)37-11-9-36(10-12-37)13-14-38)33-26-15-24(34-35-26)23-6-4-21(5-7-23)18-30-28(39)40-19-22-3-2-8-29-17-22/h2-8,15-17,38H,9-14,18-19H2,1H3,(H,30,39)(H2,31,32,33,34,35).
What are the key properties of pyridin-3-ylmethyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl 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 543.63 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 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 70661438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).