1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde

C23H21FN6O — CID 139408396

IUPAC1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde
SMILESO=Cc1cn(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C23H21FN6O/c24-20-13-26-23(27-17-4-3-5-18(12-17)29-10-8-25-9-11-29)28-22(20)30-14-16(15-31)19-6-1-2-7-21(19)30/h1-7,12-15,25H,8-11H2,(H,26,27,28)
InChIKeyCPBMFQLSSWRKDX-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.53
Rot. Bonds5

About 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde

1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde (PubChem CID 139408396) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde
PubChem CID139408396
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde
SMILESO=Cc1cn(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C23H21FN6O/c24-20-13-26-23(27-17-4-3-5-18(12-17)29-10-8-25-9-11-29)28-22(20)30-14-16(15-31)19-6-1-2-7-21(19)30/h1-7,12-15,25H,8-11H2,(H,26,27,28)
InChIKeyCPBMFQLSSWRKDX-UHFFFAOYSA-N
XLogP3.53
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357
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-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid
CID 151466671
1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408201
[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 139391247
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405686
N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465868
5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 71562168
methane;N-(3-piperazin-1-ylphenyl)-7-piperidin-4-yloxyquinazolin-2-amine
CID 157148191
N-(3-piperazin-1-ylphenyl)formamide;dihydrochloride
CID 87987898
N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465900

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The IUPAC name of 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde (CID 139408396) is 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The canonical SMILES for 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde is O=Cc1cn(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)c2ccccc12.
What is the InChIKey of 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The InChIKey is CPBMFQLSSWRKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c24-20-13-26-23(27-17-4-3-5-18(12-17)29-10-8-25-9-11-29)28-22(20)30-14-16(15-31)19-6-1-2-7-21(19)30/h1-7,12-15,25H,8-11H2,(H,26,27,28).
What are the key properties of 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde has a molecular weight of 416.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde is sourced from PubChem (CID 139408396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).