1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

C28H30FN7O2 — CID 139408201

IUPAC1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2nc(Nc3cccc(N4CCC(N5CCOCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C28H30FN7O2/c29-24-17-31-28(33-27(24)36-18-23(26(30)37)22-6-1-2-7-25(22)36)32-19-4-3-5-21(16-19)34-10-8-20(9-11-34)35-12-14-38-15-13-35/h1-7,16-18,20H,8-15H2,(H2,30,37)(H,31,32,33)
InChIKeyHWWUMZOTDYENEA-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.70
Rot. Bonds6

About 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408201) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408201
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2nc(Nc3cccc(N4CCC(N5CCOCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C28H30FN7O2/c29-24-17-31-28(33-27(24)36-18-23(26(30)37)22-6-1-2-7-25(22)36)32-19-4-3-5-21(16-19)34-10-8-20(9-11-34)35-12-14-38-15-13-35/h1-7,16-18,20H,8-15H2,(H2,30,37)(H,31,32,33)
InChIKeyHWWUMZOTDYENEA-UHFFFAOYSA-N
XLogP3.70
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid
CID 151466671
1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
4-[3-(aminomethyl)indol-1-yl]-5-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 139408271
1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde
CID 139408396
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 139391247
1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408270
1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide
CID 161028650
2-(4-morpholin-4-ylpiperidin-1-yl)quinoline-4-carboxamide
CID 117094553
2-fluoro-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzoic acid
CID 123941958
4-[(3-fluorophenyl)methylamino]-6-(3-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 56969795

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408201) is 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is NC(=O)c1cn(-c2nc(Nc3cccc(N4CCC(N5CCOCC5)CC4)c3)ncc2F)c2ccccc12.
What is the InChIKey of 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is HWWUMZOTDYENEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c29-24-17-31-28(33-27(24)36-18-23(26(30)37)22-6-1-2-7-25(22)36)32-19-4-3-5-21(16-19)34-10-8-20(9-11-34)35-12-14-38-15-13-35/h1-7,16-18,20H,8-15H2,(H2,30,37)(H,31,32,33).
What are the key properties of 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).