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

C24H24FN7O2 — CID 139408198

IUPAC1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCNCC1
InChIInChI=1S/C24H24FN7O2/c1-34-21-12-15(6-7-20(21)31-10-8-27-9-11-31)29-24-28-13-18(25)23(30-24)32-14-17(22(26)33)16-4-2-3-5-19(16)32/h2-7,12-14,27H,8-11H2,1H3,(H2,26,33)(H,28,29,30)
InChIKeyNWAKVMHXSKXVHZ-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.82
Rot. Bonds6

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

1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408198) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408198
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCNCC1
InChIInChI=1S/C24H24FN7O2/c1-34-21-12-15(6-7-20(21)31-10-8-27-9-11-31)29-24-28-13-18(25)23(30-24)32-14-17(22(26)33)16-4-2-3-5-19(16)32/h2-7,12-14,27H,8-11H2,1H3,(H2,26,33)(H,28,29,30)
InChIKeyNWAKVMHXSKXVHZ-UHFFFAOYSA-N
XLogP2.82
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide (CID 139408198) is 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide is COc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCNCC1.
What is the InChIKey of 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is NWAKVMHXSKXVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-34-21-12-15(6-7-20(21)31-10-8-27-9-11-31)29-24-28-13-18(25)23(30-24)32-14-17(22(26)33)16-4-2-3-5-19(16)32/h2-7,12-14,27H,8-11H2,1H3,(H2,26,33)(H,28,29,30).
What are the key properties of 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).