8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C25H25FN6O — CID 123788106

IUPAC8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(C)CNc3cc(-c4ccc(F)nc4)ncn3)cccc12
InChIInChI=1S/C25H25FN6O/c1-15(12-30-23-11-21(31-14-32-23)17-7-8-22(26)29-13-17)16(2)18-5-4-6-19-20(25(33)27-3)9-10-28-24(18)19/h4-11,13-16H,12H2,1-3H3,(H,27,33)(H,30,31,32)
InChIKeyMPFYDIVYEVQPHD-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.44
Rot. Bonds7

About 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123788106) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123788106
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(C)CNc3cc(-c4ccc(F)nc4)ncn3)cccc12
InChIInChI=1S/C25H25FN6O/c1-15(12-30-23-11-21(31-14-32-23)17-7-8-22(26)29-13-17)16(2)18-5-4-6-19-20(25(33)27-3)9-10-28-24(18)19/h4-11,13-16H,12H2,1-3H3,(H,27,33)(H,30,31,32)
InChIKeyMPFYDIVYEVQPHD-UHFFFAOYSA-N
XLogP4.44
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 123788106) is 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)C(C)CNc3cc(-c4ccc(F)nc4)ncn3)cccc12.
What is the InChIKey of 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is MPFYDIVYEVQPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15(12-30-23-11-21(31-14-32-23)17-7-8-22(26)29-13-17)16(2)18-5-4-6-19-20(25(33)27-3)9-10-28-24(18)19/h4-11,13-16H,12H2,1-3H3,(H,27,33)(H,30,31,32).
What are the key properties of 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123788106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).