(2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol

C23H33FN6O — CID 59534278

IUPAC(2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCN)nc12
InChIInChI=1S/C23H33FN6O/c1-16(2)19-14-27-30-22(26-13-17-8-5-6-10-20(17)24)12-21(29-23(19)30)28-18(15-31)9-4-3-7-11-25/h5-6,8,10,12,14,16,18,26,31H,3-4,7,9,11,13,15,25H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeyZEKWUYMSRXCIGE-GOSISDBHSA-N
MW428.56 g/mol
LogP3.90
Rot. Bonds12

About (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol

(2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol (PubChem CID 59534278) has the molecular formula C23H33FN6O and a molecular weight of 428.56 g/mol. Its IUPAC name is (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol.

Molecular Properties

Compound Name(2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol
PubChem CID59534278
Molecular FormulaC23H33FN6O
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC Name(2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCN)nc12
InChIInChI=1S/C23H33FN6O/c1-16(2)19-14-27-30-22(26-13-17-8-5-6-10-20(17)24)12-21(29-23(19)30)28-18(15-31)9-4-3-7-11-25/h5-6,8,10,12,14,16,18,26,31H,3-4,7,9,11,13,15,25H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeyZEKWUYMSRXCIGE-GOSISDBHSA-N
XLogP3.90
TPSA100.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol?
The IUPAC name of (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol (CID 59534278) is (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol.
What is the SMILES notation for (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol?
The canonical SMILES for (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol is CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCN)nc12.
What is the InChIKey of (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol?
The InChIKey is ZEKWUYMSRXCIGE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33FN6O/c1-16(2)19-14-27-30-22(26-13-17-8-5-6-10-20(17)24)12-21(29-23(19)30)28-18(15-31)9-4-3-7-11-25/h5-6,8,10,12,14,16,18,26,31H,3-4,7,9,11,13,15,25H2,1-2H3,(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol?
(2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol has a molecular weight of 428.56 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-amino-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol is sourced from PubChem (CID 59534278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).