3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide

C28H31FN6O2 — CID 123332715

IUPAC3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)CCNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)cccc12
InChIInChI=1S/C28H31FN6O2/c1-16(2)27(36)22-9-8-18(13-32-22)23-12-24(35-15-34-23)31-11-10-17(3)19-6-5-7-20-25(28(37)30-4)21(29)14-33-26(19)20/h5-9,12-17,27,36H,10-11H2,1-4H3,(H,30,37)(H,31,34,35)
InChIKeyXRXLQIBUULVHLM-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.88
Rot. Bonds9

About 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide

3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123332715) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123332715
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)CCNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)cccc12
InChIInChI=1S/C28H31FN6O2/c1-16(2)27(36)22-9-8-18(13-32-22)23-12-24(35-15-34-23)31-11-10-17(3)19-6-5-7-20-25(28(37)30-4)21(29)14-33-26(19)20/h5-9,12-17,27,36H,10-11H2,1-4H3,(H,30,37)(H,31,34,35)
InChIKeyXRXLQIBUULVHLM-UHFFFAOYSA-N
XLogP4.88
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (CID 123332715) is 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(C(C)CCNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is XRXLQIBUULVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-16(2)27(36)22-9-8-18(13-32-22)23-12-24(35-15-34-23)31-11-10-17(3)19-6-5-7-20-25(28(37)30-4)21(29)14-33-26(19)20/h5-9,12-17,27,36H,10-11H2,1-4H3,(H,30,37)(H,31,34,35).
What are the key properties of 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123332715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).