benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate

C25H32N8O2 — CID 118132015

IUPACbenzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate
SMILESCCCN(CC)C(CNC(=O)OCc1ccccc1)c1cc(N)n2ncc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C25H32N8O2/c1-4-11-32(5-2)22(15-27-25(34)35-17-18-9-7-6-8-10-18)21-12-23(26)33-24(30-21)20(14-29-33)19-13-28-31(3)16-19/h6-10,12-14,16,22H,4-5,11,15,17,26H2,1-3H3,(H,27,34)
InChIKeyYWWRGPLVDORRSG-UHFFFAOYSA-N
MW476.59 g/mol
LogP3.41
Rot. Bonds10

About benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate

benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate (PubChem CID 118132015) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate
PubChem CID118132015
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Namebenzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate
SMILESCCCN(CC)C(CNC(=O)OCc1ccccc1)c1cc(N)n2ncc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C25H32N8O2/c1-4-11-32(5-2)22(15-27-25(34)35-17-18-9-7-6-8-10-18)21-12-23(26)33-24(30-21)20(14-29-33)19-13-28-31(3)16-19/h6-10,12-14,16,22H,4-5,11,15,17,26H2,1-3H3,(H,27,34)
InChIKeyYWWRGPLVDORRSG-UHFFFAOYSA-N
XLogP3.41
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
CID 86766005
(R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethyl ((S)-3-methyl-2-oxoimidazolidin-4-yl)methylcarbamate (24)
CID 86766006
(R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethyl) 2-(aminomethyl)morpholine-4-carboxylate (26)
CID 86766008
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine
CID 127052289
benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 23646546
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-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70654958
N-[(3R)-1-[3-(6-methoxy-3-pyridinyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217254
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
(R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethyl hydroxycarbamate (20)
CID 86766003
(R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethyl 2-hydroxyethylcarbamate (21)
CID 86766004
(R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethyl 2-(3-oxopyrazolidin-1-yl)ethylcarbamate (25)
CID 86766007

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate (CID 118132015) is benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate is CCCN(CC)C(CNC(=O)OCc1ccccc1)c1cc(N)n2ncc(-c3cnn(C)c3)c2n1.
What is the InChIKey of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate?
The InChIKey is YWWRGPLVDORRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-4-11-32(5-2)22(15-27-25(34)35-17-18-9-7-6-8-10-18)21-12-23(26)33-24(30-21)20(14-29-33)19-13-28-31(3)16-19/h6-10,12-14,16,22H,4-5,11,15,17,26H2,1-3H3,(H,27,34).
What are the key properties of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate?
benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate has a molecular weight of 476.59 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[ethyl(propyl)amino]ethyl]carbamate is sourced from PubChem (CID 118132015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).