tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate

C29H42N6O2 — CID 123374065

IUPACtert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCCc1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C)c3)n2)nn1CCC(CC)CC
InChIInChI=1S/C29H42N6O2/c1-8-21(9-2)14-16-35-24(10-3)18-26(34-35)33-27-30-15-13-25(32-27)22-11-12-23(20(4)17-22)19-31-28(36)37-29(5,6)7/h11-13,15,17-18,21H,8-10,14,16,19H2,1-7H3,(H,31,36)(H,30,32,33,34)
InChIKeyLKFOCPVQYPKVPE-UHFFFAOYSA-N
MW506.70 g/mol
LogP6.81
Rot. Bonds11

About tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 123374065) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID123374065
Molecular FormulaC29H42N6O2
Molecular Weight506.70 g/mol
Exact Mass506.34
IUPAC Nametert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCCc1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C)c3)n2)nn1CCC(CC)CC
InChIInChI=1S/C29H42N6O2/c1-8-21(9-2)14-16-35-24(10-3)18-26(34-35)33-27-30-15-13-25(32-27)22-11-12-23(20(4)17-22)19-31-28(36)37-29(5,6)7/h11-13,15,17-18,21H,8-10,14,16,19H2,1-7H3,(H,31,36)(H,30,32,33,34)
InChIKeyLKFOCPVQYPKVPE-UHFFFAOYSA-N
XLogP6.81
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 159234236
tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 167534054
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139252
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
CID 118155926
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 167590977
tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate
CID 166116899
tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117198
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
2-tert-butyl-N-[[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139811
tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 122639058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate (CID 123374065) is tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate is CCc1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C)c3)n2)nn1CCC(CC)CC.
What is the InChIKey of tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is LKFOCPVQYPKVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-8-21(9-2)14-16-35-24(10-3)18-26(34-35)33-27-30-15-13-25(32-27)22-11-12-23(20(4)17-22)19-31-28(36)37-29(5,6)7/h11-13,15,17-18,21H,8-10,14,16,19H2,1-7H3,(H,31,36)(H,30,32,33,34).
What are the key properties of tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 506.70 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 123374065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).