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

C24H31N9O3 — CID 86766004

IUPAC[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-(2-hydroxyethyl)carbamate
SMILESCn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1
InChIKeyZXIYTRYGIHOLQB-KRWDZBQOSA-N
MW493.57 g/mol
LogP3.00
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-(2-hydroxyethyl)carbamate

[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-(2-hydroxyethyl)carbamate (PubChem CID 86766004) has the molecular formula C24H31N9O3 and a molecular weight of 493.57 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-(2-hydroxyethyl)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-(2-hydroxyethyl)carbamate
PubChem CID86766004
Molecular FormulaC24H31N9O3
Molecular Weight493.57 g/mol
Exact Mass493.25
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-(2-hydroxyethyl)carbamate
SMILESCn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1
InChIKeyZXIYTRYGIHOLQB-KRWDZBQOSA-N
XLogP3.00
TPSA154.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.00
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-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)carbamate (CID 86766004) is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)carbamate is Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)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-(2-hydroxyethyl)carbamate?
The InChIKey is ZXIYTRYGIHOLQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/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-(2-hydroxyethyl)carbamate?
[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 493.57 g/mol, XLogP of 3.00, 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-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 86766004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).