5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine

C27H30F2N8 — CID 129102646

IUPAC5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1
InChIInChI=1S/C27H30F2N8/c1-16-17(15-36-10-8-30-9-11-36)4-5-22(32-16)33-26-31-14-20(29)24(35-26)18-12-19(28)25-21(13-18)37-23(34-25)6-7-27(37,2)3/h4-5,12-14,30H,6-11,15H2,1-3H3,(H,31,32,33,35)
InChIKeyXBOIHCUWWMWMIZ-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.31
Rot. Bonds5

About 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 129102646) has the molecular formula C27H30F2N8 and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID129102646
Molecular FormulaC27H30F2N8
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Name5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1
InChIInChI=1S/C27H30F2N8/c1-16-17(15-36-10-8-30-9-11-36)4-5-22(32-16)33-26-31-14-20(29)24(35-26)18-12-19(28)25-21(13-18)37-23(34-25)6-7-27(37,2)3/h4-5,12-14,30H,6-11,15H2,1-3H3,(H,31,32,33,35)
InChIKeyXBOIHCUWWMWMIZ-UHFFFAOYSA-N
XLogP4.31
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (CID 129102646) is 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1.
What is the InChIKey of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is XBOIHCUWWMWMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8/c1-16-17(15-36-10-8-30-9-11-36)4-5-22(32-16)33-26-31-14-20(29)24(35-26)18-12-19(28)25-21(13-18)37-23(34-25)6-7-27(37,2)3/h4-5,12-14,30H,6-11,15H2,1-3H3,(H,31,32,33,35).
What are the key properties of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 129102646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).