tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate

C30H34FN5O4 — CID 155121643

IUPACtert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
SMILESCOc1ccc(CNc2cc(N(C(=O)OC(C)(C)C)c3cccc(F)c3)n3ncc(C4CCC4)c3n2)c(OC)c1
InChIInChI=1S/C30H34FN5O4/c1-30(2,3)40-29(37)35(22-11-7-10-21(31)14-22)27-16-26(32-17-20-12-13-23(38-4)15-25(20)39-5)34-28-24(18-33-36(27)28)19-8-6-9-19/h7,10-16,18-19H,6,8-9,17H2,1-5H3,(H,32,34)
InChIKeyYXMZNNPMCZRENV-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.84
Rot. Bonds8

About tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate

tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate (PubChem CID 155121643) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
PubChem CID155121643
Molecular FormulaC30H34FN5O4
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC Nametert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
SMILESCOc1ccc(CNc2cc(N(C(=O)OC(C)(C)C)c3cccc(F)c3)n3ncc(C4CCC4)c3n2)c(OC)c1
InChIInChI=1S/C30H34FN5O4/c1-30(2,3)40-29(37)35(22-11-7-10-21(31)14-22)27-16-26(32-17-20-12-13-23(38-4)15-25(20)39-5)34-28-24(18-33-36(27)28)19-8-6-9-19/h7,10-16,18-19H,6,8-9,17H2,1-5H3,(H,32,34)
InChIKeyYXMZNNPMCZRENV-UHFFFAOYSA-N
XLogP6.84
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
CID 155104297
tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate
CID 155693839
(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 155104180
3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
CID 155104411
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
6-cyclobutyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 171705218
3-cyclobutyl-7-N-(3-fluorophenyl)-5-N-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155693877
methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate
CID 167514757
6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 64596075
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55595601
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
The IUPAC name of tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate (CID 155121643) is tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate is COc1ccc(CNc2cc(N(C(=O)OC(C)(C)C)c3cccc(F)c3)n3ncc(C4CCC4)c3n2)c(OC)c1.
What is the InChIKey of tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
The InChIKey is YXMZNNPMCZRENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-30(2,3)40-29(37)35(22-11-7-10-21(31)14-22)27-16-26(32-17-20-12-13-23(38-4)15-25(20)39-5)34-28-24(18-33-36(27)28)19-8-6-9-19/h7,10-16,18-19H,6,8-9,17H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate has a molecular weight of 547.63 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 155121643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).