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

C28H32N10O5 — CID 91663982

IUPAC[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate
SMILESCn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C28H32N10O5/c1-28(2,3)22-11-23(36-37(22)4)32-24-18-13-30-35-25(18)34-26(33-24)31-19(16-8-6-5-7-9-16)15-43-27(41)29-12-17-10-20(39)21(40)14-38(17)42/h5-11,13-14,19,40,42H,12,15H2,1-4H3,(H,29,41)(H3,30,31,32,33,34,35,36)/t19-/m0/s1
InChIKeyVFNFXRQNFMGZCF-IBGZPJMESA-N
MW588.63 g/mol
LogP3.31
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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate (PubChem CID 91663982) has the molecular formula C28H32N10O5 and a molecular weight of 588.63 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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate
PubChem CID91663982
Molecular FormulaC28H32N10O5
Molecular Weight588.63 g/mol
Exact Mass588.26
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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate
SMILESCn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C28H32N10O5/c1-28(2,3)22-11-23(36-37(22)4)32-24-18-13-30-35-25(18)34-26(33-24)31-19(16-8-6-5-7-9-16)15-43-27(41)29-12-17-10-20(39)21(40)14-38(17)42/h5-11,13-14,19,40,42H,12,15H2,1-4H3,(H,29,41)(H3,30,31,32,33,34,35,36)/t19-/m0/s1
InChIKeyVFNFXRQNFMGZCF-IBGZPJMESA-N
XLogP3.31
TPSA197.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate (CID 91663982) is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[(1,5-dihydroxy-4-oxo-2-pyridinyl)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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate is Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C.
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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate?
The InChIKey is VFNFXRQNFMGZCF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32N10O5/c1-28(2,3)22-11-23(36-37(22)4)32-24-18-13-30-35-25(18)34-26(33-24)31-19(16-8-6-5-7-9-16)15-43-27(41)29-12-17-10-20(39)21(40)14-38(17)42/h5-11,13-14,19,40,42H,12,15H2,1-4H3,(H,29,41)(H3,30,31,32,33,34,35,36)/t19-/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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate has a molecular weight of 588.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 6 hydrogen bond donors, and 13 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-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 91663982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).