1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide

C29H33FN8O — CID 139408350

IUPAC1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCC(N2CCN(c3ccc(Nc4nccc(-n5cc(C(N)=O)c6ccccc65)n4)cc3F)CC2)CC1
InChIInChI=1S/C29H33FN8O/c1-35-12-9-21(10-13-35)36-14-16-37(17-15-36)26-7-6-20(18-24(26)30)33-29-32-11-8-27(34-29)38-19-23(28(31)39)22-4-2-3-5-25(22)38/h2-8,11,18-19,21H,9-10,12-17H2,1H3,(H2,31,39)(H,32,33,34)
InChIKeyQBRPVRXIIGIXBY-UHFFFAOYSA-N
MW528.64 g/mol
LogP3.62
Rot. Bonds6

About 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide

1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408350) has the molecular formula C29H33FN8O and a molecular weight of 528.64 g/mol. Its IUPAC name is 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408350
Molecular FormulaC29H33FN8O
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC Name1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCC(N2CCN(c3ccc(Nc4nccc(-n5cc(C(N)=O)c6ccccc65)n4)cc3F)CC2)CC1
InChIInChI=1S/C29H33FN8O/c1-35-12-9-21(10-13-35)36-14-16-37(17-15-36)26-7-6-20(18-24(26)30)33-29-32-11-8-27(34-29)38-19-23(28(31)39)22-4-2-3-5-25(22)38/h2-8,11,18-19,21H,9-10,12-17H2,1H3,(H2,31,39)(H,32,33,34)
InChIKeyQBRPVRXIIGIXBY-UHFFFAOYSA-N
XLogP3.62
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408350) is 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide is CN1CCC(N2CCN(c3ccc(Nc4nccc(-n5cc(C(N)=O)c6ccccc65)n4)cc3F)CC2)CC1.
What is the InChIKey of 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is QBRPVRXIIGIXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O/c1-35-12-9-21(10-13-35)36-14-16-37(17-15-36)26-7-6-20(18-24(26)30)33-29-32-11-8-27(34-29)38-19-23(28(31)39)22-4-2-3-5-25(22)38/h2-8,11,18-19,21H,9-10,12-17H2,1H3,(H2,31,39)(H,32,33,34).
What are the key properties of 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 528.64 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).