5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine

C29H32F2N8O — CID 135182139

IUPAC5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)CCCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H32F2N8O/c1-29(2)7-3-4-25-35-27-21(30)12-18(13-23(27)39(25)29)26-22(31)15-33-28(36-26)34-24-6-5-19(14-32-24)37-8-10-38(11-9-37)20-16-40-17-20/h5-6,12-15,20H,3-4,7-11,16-17H2,1-2H3,(H,32,33,34,36)
InChIKeyOXYPRCRPNQCMEQ-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.50
Rot. Bonds5

About 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 135182139) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID135182139
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)CCCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H32F2N8O/c1-29(2)7-3-4-25-35-27-21(30)12-18(13-23(27)39(25)29)26-22(31)15-33-28(36-26)34-24-6-5-19(14-32-24)37-8-10-38(11-9-37)20-16-40-17-20/h5-6,12-15,20H,3-4,7-11,16-17H2,1-2H3,(H,32,33,34,36)
InChIKeyOXYPRCRPNQCMEQ-UHFFFAOYSA-N
XLogP4.50
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine (CID 135182139) is 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine is CC1(C)CCCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)ncc4F)cc3n21.
What is the InChIKey of 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is OXYPRCRPNQCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-29(2)7-3-4-25-35-27-21(30)12-18(13-23(27)39(25)29)26-22(31)15-33-28(36-26)34-24-6-5-19(14-32-24)37-8-10-38(11-9-37)20-16-40-17-20/h5-6,12-15,20H,3-4,7-11,16-17H2,1-2H3,(H,32,33,34,36).
What are the key properties of 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 546.63 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(6-fluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-8-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 135182139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).