2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate

C29H35N7O2 — CID 46891184

IUPAC2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1
InChIInChI=1S/C29H35N7O2/c1-19(2)18-38-29(37)33-23-10-8-21(9-11-23)26-20(3)32-28-25(17-31-36(28)27(26)30)22-6-5-7-24(16-22)35-14-12-34(4)13-15-35/h5-11,16-17,19H,12-15,18,30H2,1-4H3,(H,33,37)
InChIKeyLVPFKJJHXQHRCM-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.91
Rot. Bonds6

About 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate

2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 46891184) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
PubChem CID46891184
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1
InChIInChI=1S/C29H35N7O2/c1-19(2)18-38-29(37)33-23-10-8-21(9-11-23)26-20(3)32-28-25(17-31-36(28)27(26)30)22-6-5-7-24(16-22)35-14-12-34(4)13-15-35/h5-11,16-17,19H,12-15,18,30H2,1-4H3,(H,33,37)
InChIKeyLVPFKJJHXQHRCM-UHFFFAOYSA-N
XLogP4.91
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Riociguat
CID 11304743
Nelociguat
CID 11690019
Pyrazolo pyrimidine, 21
CID 44233389
Wye-687
CID 25229450
Wye-354
CID 44219749
Pyrazolo pyrimidine, 11
CID 44232916
1-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-(3-trifluoromethylphenyl)urea
CID 44560803
tert-Butyl 4-(6-(4-aminophenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605037
methyl 4-(6-{4-[(anilinocarbonyl)amino]phenyl}-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605038
methyl 4-(6-(4-(3-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)ureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605247
methyl 4-(4-morpholino-6-(4-(3-(4-(2-morpholinoethyl)phenyl)ureido)phenyl)-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605248
Isopropyl 4-(6-(4-(3-Methylureido)phenyl)-4-morpholino-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605249

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (CID 46891184) is 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is Cc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is LVPFKJJHXQHRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-19(2)18-38-29(37)33-23-10-8-21(9-11-23)26-20(3)32-28-25(17-31-36(28)27(26)30)22-6-5-7-24(16-22)35-14-12-34(4)13-15-35/h5-11,16-17,19H,12-15,18,30H2,1-4H3,(H,33,37).
What are the key properties of 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 513.65 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[7-amino-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 46891184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).