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

C27H37N5O4 — CID 59534344

IUPACtert-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
SMILESCC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(NCC3COC(C)(C)O3)nc12
InChIInChI=1S/C27H37N5O4/c1-18(2)21-15-29-32-23(13-22(30-24(21)32)28-14-20-17-34-27(6,7)35-20)31(25(33)36-26(3,4)5)16-19-11-9-8-10-12-19/h8-13,15,18,20H,14,16-17H2,1-7H3,(H,28,30)
InChIKeyGTUPRFLDLZVXAZ-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.36
Rot. Bonds7

About 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

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 (PubChem CID 59534344) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59534344
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Nametert-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
SMILESCC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(NCC3COC(C)(C)O3)nc12
InChIInChI=1S/C27H37N5O4/c1-18(2)21-15-29-32-23(13-22(30-24(21)32)28-14-20-17-34-27(6,7)35-20)31(25(33)36-26(3,4)5)16-19-11-9-8-10-12-19/h8-13,15,18,20H,14,16-17H2,1-7H3,(H,28,30)
InChIKeyGTUPRFLDLZVXAZ-UHFFFAOYSA-N
XLogP5.36
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-fluorophenyl)methyl]carbamate
CID 59534270
tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 172801824
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
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
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-(oxan-4-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798673
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-(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 N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
CID 11783860
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(NCC3COC(C)(C)O3)nc12.
What is the InChIKey of 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?
The InChIKey is GTUPRFLDLZVXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-18(2)21-15-29-32-23(13-22(30-24(21)32)28-14-20-17-34-27(6,7)35-20)31(25(33)36-26(3,4)5)16-19-11-9-8-10-12-19/h8-13,15,18,20H,14,16-17H2,1-7H3,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 495.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59534344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).