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

C29H33FN6O2 — CID 130428848

IUPAC5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C29H33FN6O2/c1-16(2)28(37)23-9-6-19(14-33-23)24-12-25(36-15-35-24)34-13-17(3)18(4)20-7-8-22(30)26-21(29(38)31-5)10-11-32-27(20)26/h6-12,14-18,28,37H,13H2,1-5H3,(H,31,38)(H,34,35,36)/t17-,18?,28?/m1/s1
InChIKeyTXOOGUJAOJBRBH-JKTWZELDSA-N
MW516.62 g/mol
LogP5.13
Rot. Bonds9

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

5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 130428848) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID130428848
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C29H33FN6O2/c1-16(2)28(37)23-9-6-19(14-33-23)24-12-25(36-15-35-24)34-13-17(3)18(4)20-7-8-22(30)26-21(29(38)31-5)10-11-32-27(20)26/h6-12,14-18,28,37H,13H2,1-5H3,(H,31,38)(H,34,35,36)/t17-,18?,28?/m1/s1
InChIKeyTXOOGUJAOJBRBH-JKTWZELDSA-N
XLogP5.13
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 130428848) is 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is TXOOGUJAOJBRBH-JKTWZELDSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-16(2)28(37)23-9-6-19(14-33-23)24-12-25(36-15-35-24)34-13-17(3)18(4)20-7-8-22(30)26-21(29(38)31-5)10-11-32-27(20)26/h6-12,14-18,28,37H,13H2,1-5H3,(H,31,38)(H,34,35,36)/t17-,18?,28?/m1/s1.
What are the key properties of 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[(3S)-4-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 130428848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).