[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate

C27H35N11O3 — CID 86766006

IUPAC[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate
SMILESCN1C(=O)NC[C@H]1CNC(=O)OC[C@H](Nc1nc(Nc2cc(C(C)(C)C)n(C)n2)c2cn[nH]c2n1)c1ccccc1
InChIInChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1
InChIKeyWVBHDQDLGPYAGA-HKUYNNGSSA-N
MW561.65 g/mol
LogP3.03
Rot. Bonds9

About [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate

[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate (PubChem CID 86766006) has the molecular formula C27H35N11O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate
PubChem CID86766006
Molecular FormulaC27H35N11O3
Molecular Weight561.65 g/mol
Exact Mass561.29
IUPAC Name[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate
SMILESCN1C(=O)NC[C@H]1CNC(=O)OC[C@H](Nc1nc(Nc2cc(C(C)(C)C)n(C)n2)c2cn[nH]c2n1)c1ccccc1
InChIInChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1
InChIKeyWVBHDQDLGPYAGA-HKUYNNGSSA-N
XLogP3.03
TPSA167.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate?
The IUPAC name of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate (CID 86766006) is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate.
What is the SMILES notation for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate?
The canonical SMILES for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate is CN1C(=O)NC[C@H]1CNC(=O)OC[C@H](Nc1nc(Nc2cc(C(C)(C)C)n(C)n2)c2cn[nH]c2n1)c1ccccc1.
What is the InChIKey of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate?
The InChIKey is WVBHDQDLGPYAGA-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1.
What are the key properties of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate?
[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate has a molecular weight of 561.65 g/mol, XLogP of 3.03, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[[(4S)-3-methyl-2-oxoimidazolidin-4-yl]methyl]carbamate is sourced from PubChem (CID 86766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).