(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol

C29H36F2N6O — CID 25126034

IUPAC(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCCc3ccc(F)nc3)nc12
InChIInChI=1S/C29H36F2N6O/c1-20(2)24-18-34-37-28(33-17-22-10-7-8-12-25(22)30)15-27(36-29(24)37)35-23(19-38)11-6-4-3-5-9-21-13-14-26(31)32-16-21/h7-8,10,12-16,18,20,23,33,38H,3-6,9,11,17,19H2,1-2H3,(H,35,36)/t23-/m1/s1
InChIKeyGCVJWKBFTWIYMY-HSZRJFAPSA-N
MW522.64 g/mol
LogP6.10
Rot. Bonds14

About (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol

(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol (PubChem CID 25126034) has the molecular formula C29H36F2N6O and a molecular weight of 522.64 g/mol. Its IUPAC name is (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
PubChem CID25126034
Molecular FormulaC29H36F2N6O
Molecular Weight522.64 g/mol
Exact Mass522.29
IUPAC Name(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCCc3ccc(F)nc3)nc12
InChIInChI=1S/C29H36F2N6O/c1-20(2)24-18-34-37-28(33-17-22-10-7-8-12-25(22)30)15-27(36-29(24)37)35-23(19-38)11-6-4-3-5-9-21-13-14-26(31)32-16-21/h7-8,10,12-16,18,20,23,33,38H,3-6,9,11,17,19H2,1-2H3,(H,35,36)/t23-/m1/s1
InChIKeyGCVJWKBFTWIYMY-HSZRJFAPSA-N
XLogP6.10
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol?
The IUPAC name of (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol (CID 25126034) is (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol.
What is the SMILES notation for (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol?
The canonical SMILES for (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol is CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCCc3ccc(F)nc3)nc12.
What is the InChIKey of (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol?
The InChIKey is GCVJWKBFTWIYMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36F2N6O/c1-20(2)24-18-34-37-28(33-17-22-10-7-8-12-25(22)30)15-27(36-29(24)37)35-23(19-38)11-6-4-3-5-9-21-13-14-26(31)32-16-21/h7-8,10,12-16,18,20,23,33,38H,3-6,9,11,17,19H2,1-2H3,(H,35,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol?
(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol has a molecular weight of 522.64 g/mol, XLogP of 6.10, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol is sourced from PubChem (CID 25126034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).