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

C27H29FN6O2 — CID 123692251

IUPAC3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)CCNc3cc(-c4ccc(C(C)(C)O)nc4)ncn3)cccc12
InChIInChI=1S/C27H29FN6O2/c1-16(18-6-5-7-19-24(26(35)29-4)20(28)14-32-25(18)19)10-11-30-23-12-21(33-15-34-23)17-8-9-22(31-13-17)27(2,3)36/h5-9,12-16,36H,10-11H2,1-4H3,(H,29,35)(H,30,33,34)
InChIKeyVMPRXSLLZWYPCE-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.42
Rot. Bonds8

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

3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123692251) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123692251
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)CCNc3cc(-c4ccc(C(C)(C)O)nc4)ncn3)cccc12
InChIInChI=1S/C27H29FN6O2/c1-16(18-6-5-7-19-24(26(35)29-4)20(28)14-32-25(18)19)10-11-30-23-12-21(33-15-34-23)17-8-9-22(31-13-17)27(2,3)36/h5-9,12-16,36H,10-11H2,1-4H3,(H,29,35)(H,30,33,34)
InChIKeyVMPRXSLLZWYPCE-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

VX-984
CID 72188357
Cdk5-IN-3
CID 156212722
(1R)-1-[7-[(2-ethyl-5-fluoro-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166632020
(1R)-1-[7-[(5-fluoro-2-propan-2-yl-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166632368
(1R)-1-[7-(5-ethyl-2-fluoroanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166636505
N-(2-aminophenyl)-4-((4-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570855
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
3-(Cyclopropylamino)-5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326158
5-[2-(3-Fluorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664056
3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide
CID 71456628
3,3,3-trifluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide
CID 71460333

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (CID 123692251) is 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(C(C)CCNc3cc(-c4ccc(C(C)(C)O)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is VMPRXSLLZWYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-16(18-6-5-7-19-24(26(35)29-4)20(28)14-32-25(18)19)10-11-30-23-12-21(33-15-34-23)17-8-9-22(31-13-17)27(2,3)36/h5-9,12-16,36H,10-11H2,1-4H3,(H,29,35)(H,30,33,34).
What are the key properties of 3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
3-fluoro-8-[4-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 4.42, 8 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-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123692251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).