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

C27H29FN6O2 — CID 118982881

IUPAC5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C27H29FN6O2/c1-15(2)26(35)21-8-5-17(13-31-21)22-11-23(34-14-33-22)32-12-16(3)18-6-7-20(28)24-19(27(36)29-4)9-10-30-25(18)24/h5-11,13-16,26,35H,12H2,1-4H3,(H,29,36)(H,32,33,34)/t16-,26?/m1/s1
InChIKeyQHYXMZGUPIWUQH-DIERRCTGSA-N
MW488.57 g/mol
LogP4.49
Rot. Bonds8

About 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982881) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID118982881
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C27H29FN6O2/c1-15(2)26(35)21-8-5-17(13-31-21)22-11-23(34-14-33-22)32-12-16(3)18-6-7-20(28)24-19(27(36)29-4)9-10-30-25(18)24/h5-11,13-16,26,35H,12H2,1-4H3,(H,29,36)(H,32,33,34)/t16-,26?/m1/s1
InChIKeyQHYXMZGUPIWUQH-DIERRCTGSA-N
XLogP4.49
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982881) is 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is QHYXMZGUPIWUQH-DIERRCTGSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-15(2)26(35)21-8-5-17(13-31-21)22-11-23(34-14-33-22)32-12-16(3)18-6-7-20(28)24-19(27(36)29-4)9-10-30-25(18)24/h5-11,13-16,26,35H,12H2,1-4H3,(H,29,36)(H,32,33,34)/t16-,26?/m1/s1.
What are the key properties of 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).