1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide

C23H21FN6O2 — CID 139408324

IUPAC1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c2ccccc12
InChIInChI=1S/C23H21FN6O2/c24-18-13-15(5-6-20(18)29-9-11-32-12-10-29)27-23-26-8-7-21(28-23)30-14-17(22(25)31)16-3-1-2-4-19(16)30/h1-8,13-14H,9-12H2,(H2,25,31)(H,26,27,28)
InChIKeyVHWQSVYWGAUOMG-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.24
Rot. Bonds5

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

1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408324) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408324
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c2ccccc12
InChIInChI=1S/C23H21FN6O2/c24-18-13-15(5-6-20(18)29-9-11-32-12-10-29)27-23-26-8-7-21(28-23)30-14-17(22(25)31)16-3-1-2-4-19(16)30/h1-8,13-14H,9-12H2,(H2,25,31)(H,26,27,28)
InChIKeyVHWQSVYWGAUOMG-UHFFFAOYSA-N
XLogP3.24
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide (CID 139408324) is 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide is NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c2ccccc12.
What is the InChIKey of 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is VHWQSVYWGAUOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-18-13-15(5-6-20(18)29-9-11-32-12-10-29)27-23-26-8-7-21(28-23)30-14-17(22(25)31)16-3-1-2-4-19(16)30/h1-8,13-14H,9-12H2,(H2,25,31)(H,26,27,28).
What are the key properties of 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide?
1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).