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

C28H29FN6O3 — CID 151466671

IUPAC1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(-c2nc(Nc3cccc(N4CCC(N5CCOCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C28H29FN6O3/c29-24-17-30-28(32-26(24)35-18-23(27(36)37)22-6-1-2-7-25(22)35)31-19-4-3-5-21(16-19)33-10-8-20(9-11-33)34-12-14-38-15-13-34/h1-7,16-18,20H,8-15H2,(H,36,37)(H,30,31,32)
InChIKeyPJPIPVCPMVPGHL-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.30
Rot. Bonds6

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

1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid (PubChem CID 151466671) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid
PubChem CID151466671
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(-c2nc(Nc3cccc(N4CCC(N5CCOCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C28H29FN6O3/c29-24-17-30-28(32-26(24)35-18-23(27(36)37)22-6-1-2-7-25(22)35)31-19-4-3-5-21(16-19)33-10-8-20(9-11-33)34-12-14-38-15-13-34/h1-7,16-18,20H,8-15H2,(H,36,37)(H,30,31,32)
InChIKeyPJPIPVCPMVPGHL-UHFFFAOYSA-N
XLogP4.30
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid with MolForge

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Related Compounds

1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408201
1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357
1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde
CID 139408396
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-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 139391247
2-fluoro-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzoic acid
CID 123941958
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
4-(4-morpholin-4-ylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 58432936
4-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-phenoxyphenyl)pyrimidin-2-amine
CID 58432907
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590
2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362329

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-carboxylic acid?
The IUPAC name of 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid (CID 151466671) is 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid is O=C(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-carboxylic acid?
The InChIKey is PJPIPVCPMVPGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c29-24-17-30-28(32-26(24)35-18-23(27(36)37)22-6-1-2-7-25(22)35)31-19-4-3-5-21(16-19)33-10-8-20(9-11-33)34-12-14-38-15-13-34/h1-7,16-18,20H,8-15H2,(H,36,37)(H,30,31,32).
What are the key properties of 1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid?
1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid has a molecular weight of 516.58 g/mol, XLogP of 4.30, 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-carboxylic acid is sourced from PubChem (CID 151466671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).