2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol

C29H32F2N6O — CID 163381381

IUPAC2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol
SMILESCC(C)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nccc(C(C)(C)O)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H32F2N6O/c1-17(2)37-11-8-18(9-12-37)19-5-6-25(33-15-19)35-28-34-16-24(31)26(36-28)20-13-21-22(29(3,4)38)7-10-32-27(21)23(30)14-20/h5-7,10,13-18,38H,8-9,11-12H2,1-4H3,(H,33,34,35,36)
InChIKeyPDYFBJUIINUOIT-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.92
Rot. Bonds6

About 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol

2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol (PubChem CID 163381381) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol
PubChem CID163381381
Molecular FormulaC29H32F2N6O
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol
SMILESCC(C)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nccc(C(C)(C)O)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H32F2N6O/c1-17(2)37-11-8-18(9-12-37)19-5-6-25(33-15-19)35-28-34-16-24(31)26(36-28)20-13-21-22(29(3,4)38)7-10-32-27(21)23(30)14-20/h5-7,10,13-18,38H,8-9,11-12H2,1-4H3,(H,33,34,35,36)
InChIKeyPDYFBJUIINUOIT-UHFFFAOYSA-N
XLogP5.92
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol?
The IUPAC name of 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol (CID 163381381) is 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol?
The canonical SMILES for 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol is CC(C)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nccc(C(C)(C)O)c5c4)n3)nc2)CC1.
What is the InChIKey of 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol?
The InChIKey is PDYFBJUIINUOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-17(2)37-11-8-18(9-12-37)19-5-6-25(33-15-19)35-28-34-16-24(31)26(36-28)20-13-21-22(29(3,4)38)7-10-32-27(21)23(30)14-20/h5-7,10,13-18,38H,8-9,11-12H2,1-4H3,(H,33,34,35,36).
What are the key properties of 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol?
2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol has a molecular weight of 518.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol is sourced from PubChem (CID 163381381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).