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

C29H37FN6O — CID 25125710

IUPAC(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)CCCCCCc3ccc(F)nc3)nc12
InChIInChI=1S/C29H37FN6O/c1-21(2)25-19-33-36-28(32-18-22-10-7-5-8-11-22)16-27(35-29(25)36)34-24(20-37)13-9-4-3-6-12-23-14-15-26(30)31-17-23/h5,7-8,10-11,14-17,19,21,24,32,37H,3-4,6,9,12-13,18,20H2,1-2H3,(H,34,35)/t24-/m1/s1
InChIKeyBNXTUSMZVSZDJM-XMMPIXPASA-N
MW504.65 g/mol
LogP5.96
Rot. Bonds14

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

(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol (PubChem CID 25125710) has the molecular formula C29H37FN6O and a molecular weight of 504.65 g/mol. Its IUPAC name is (2R)-2-[[7-(benzylamino)-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-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
PubChem CID25125710
Molecular FormulaC29H37FN6O
Molecular Weight504.65 g/mol
Exact Mass504.30
IUPAC Name(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)CCCCCCc3ccc(F)nc3)nc12
InChIInChI=1S/C29H37FN6O/c1-21(2)25-19-33-36-28(32-18-22-10-7-5-8-11-22)16-27(35-29(25)36)34-24(20-37)13-9-4-3-6-12-23-14-15-26(30)31-17-23/h5,7-8,10-11,14-17,19,21,24,32,37H,3-4,6,9,12-13,18,20H2,1-2H3,(H,34,35)/t24-/m1/s1
InChIKeyBNXTUSMZVSZDJM-XMMPIXPASA-N
XLogP5.96
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.96
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(benzylamino)-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-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol (CID 25125710) is (2R)-2-[[7-(benzylamino)-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-(benzylamino)-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-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol is CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)CCCCCCc3ccc(F)nc3)nc12.
What is the InChIKey of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol?
The InChIKey is BNXTUSMZVSZDJM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37FN6O/c1-21(2)25-19-33-36-28(32-18-22-10-7-5-8-11-22)16-27(35-29(25)36)34-24(20-37)13-9-4-3-6-12-23-14-15-26(30)31-17-23/h5,7-8,10-11,14-17,19,21,24,32,37H,3-4,6,9,12-13,18,20H2,1-2H3,(H,34,35)/t24-/m1/s1.
What are the key properties of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol?
(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol has a molecular weight of 504.65 g/mol, XLogP of 5.96, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol is sourced from PubChem (CID 25125710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).