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

C30H48N6O5 — CID 171798673

IUPACtert-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
SMILESCC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc(NCC3CCOCC3)nc12
InChIInChI=1S/C30H48N6O5/c1-20(2)23-19-32-36-25(17-24(33-26(23)36)31-18-21-11-15-39-16-12-21)35(28(38)41-30(6,7)8)22-9-13-34(14-10-22)27(37)40-29(3,4)5/h17,19-22H,9-16,18H2,1-8H3,(H,31,33)
InChIKeyOPHVYVILSSUSTH-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.83
Rot. Bonds6

About 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

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 (PubChem CID 171798673) has the molecular formula C30H48N6O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171798673
Molecular FormulaC30H48N6O5
Molecular Weight572.75 g/mol
Exact Mass572.37
IUPAC Nametert-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
SMILESCC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc(NCC3CCOCC3)nc12
InChIInChI=1S/C30H48N6O5/c1-20(2)23-19-32-36-25(17-24(33-26(23)36)31-18-21-11-15-39-16-12-21)35(28(38)41-30(6,7)8)22-9-13-34(14-10-22)27(37)40-29(3,4)5/h17,19-22H,9-16,18H2,1-8H3,(H,31,33)
InChIKeyOPHVYVILSSUSTH-UHFFFAOYSA-N
XLogP5.83
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[tert-butylperoxycarbonyl-(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 154632187
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
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171798280
(1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 171798674
tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 175848507
(1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 171798413
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-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
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 140944791
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 171798689
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc(NCC3CCOCC3)nc12.
What is the InChIKey of 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?
The InChIKey is OPHVYVILSSUSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O5/c1-20(2)23-19-32-36-25(17-24(33-26(23)36)31-18-21-11-15-39-16-12-21)35(28(38)41-30(6,7)8)22-9-13-34(14-10-22)27(37)40-29(3,4)5/h17,19-22H,9-16,18H2,1-8H3,(H,31,33).
What are the key properties of 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?
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 has a molecular weight of 572.75 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171798673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).