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

C28H32N8O2 — CID 70654958

IUPACbenzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C28H32N8O2/c1-20-30-25(17-27(31-20)36-14-12-35(2)13-15-36)32-26-16-24(33-34-26)23-10-8-21(9-11-23)18-29-28(37)38-19-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyHRNJXVNMZJIOTD-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.10
Rot. Bonds8

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

benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70654958) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70654958
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Namebenzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C28H32N8O2/c1-20-30-25(17-27(31-20)36-14-12-35(2)13-15-36)32-26-16-24(33-34-26)23-10-8-21(9-11-23)18-29-28(37)38-19-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyHRNJXVNMZJIOTD-UHFFFAOYSA-N
XLogP4.10
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one
CID 162671543
pyridin-3-ylmethyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70654418
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
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
benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70690710
methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
CID 90654773
N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162644487
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 59474227
benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 20626351
benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate
CID 20626352
benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 20626354
benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate
CID 20626356

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70654958) is benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is HRNJXVNMZJIOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-20-30-25(17-27(31-20)36-14-12-35(2)13-15-36)32-26-16-24(33-34-26)23-10-8-21(9-11-23)18-29-28(37)38-19-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 512.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70654958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).