tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate

C32H41N7O3 — CID 175980204

IUPACtert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate
SMILESCC(C)c1cnn2c(N(Cc3cccc(NC(=O)/C=C/CN(C)C)c3)C(=O)OC(C)(C)C)cc(C3=CCN=CC3)nc12
InChIInChI=1S/C32H41N7O3/c1-22(2)26-20-34-39-29(19-27(36-30(26)39)24-13-15-33-16-14-24)38(31(41)42-32(3,4)5)21-23-10-8-11-25(18-23)35-28(40)12-9-17-37(6)7/h8-13,16,18-20,22H,14-15,17,21H2,1-7H3,(H,35,40)/b12-9+
InChIKeyPBMISVQKDMOYAP-FMIVXFBMSA-N
MW571.73 g/mol
LogP5.71
Rot. Bonds9

About tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate

tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate (PubChem CID 175980204) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate
PubChem CID175980204
Molecular FormulaC32H41N7O3
Molecular Weight571.73 g/mol
Exact Mass571.33
IUPAC Nametert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate
SMILESCC(C)c1cnn2c(N(Cc3cccc(NC(=O)/C=C/CN(C)C)c3)C(=O)OC(C)(C)C)cc(C3=CCN=CC3)nc12
InChIInChI=1S/C32H41N7O3/c1-22(2)26-20-34-39-29(19-27(36-30(26)39)24-13-15-33-16-14-24)38(31(41)42-32(3,4)5)21-23-10-8-11-25(18-23)35-28(40)12-9-17-37(6)7/h8-13,16,18-20,22H,14-15,17,21H2,1-7H3,(H,35,40)/b12-9+
InChIKeyPBMISVQKDMOYAP-FMIVXFBMSA-N
XLogP5.71
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 170599102
tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate
CID 170358179
tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
CID 170358204
tert-butyl N-[(3-aminophenyl)methyl]-N-(5-piperidin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
CID 170358401
3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 170358151
3-methyl-N-[3-[[[3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
CID 170599119
tert-butyl N-benzyl-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 59534344
(E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide
CID 176800409
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
CID 118424181
(E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 169186964
tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[imidazo[1,2-a]pyridin-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 156790949
(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 169187061

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate (CID 175980204) is tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate is CC(C)c1cnn2c(N(Cc3cccc(NC(=O)/C=C/CN(C)C)c3)C(=O)OC(C)(C)C)cc(C3=CCN=CC3)nc12.
What is the InChIKey of tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate?
The InChIKey is PBMISVQKDMOYAP-FMIVXFBMSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-22(2)26-20-34-39-29(19-27(36-30(26)39)24-13-15-33-16-14-24)38(31(41)42-32(3,4)5)21-23-10-8-11-25(18-23)35-28(40)12-9-17-37(6)7/h8-13,16,18-20,22H,14-15,17,21H2,1-7H3,(H,35,40)/b12-9+.
What are the key properties of tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate has a molecular weight of 571.73 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 175980204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).