1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one

C57H62F4N16O — CID 135314419

IUPAC1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one
SMILESCCN1CCN(C(C(=O)C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)N2CCN(CC)CC2)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIInChI=1S/C57H62F4N16O/c1-7-72-17-21-74(22-18-72)51(33-9-11-43(62-29-33)66-54-64-31-39(60)47(70-54)35-25-37(58)49-41(27-35)76-45(68-49)13-15-56(76,3)4)53(78)52(75-23-19-73(8-2)20-24-75)34-10-12-44(63-30-34)67-55-65-32-40(61)48(71-55)36-26-38(59)50-42(28-36)77-46(69-50)14-16-57(77,5)6/h9-12,25-32,51-52H,7-8,13-24H2,1-6H3,(H,62,64,66,70)(H,63,65,67,71)
InChIKeyCLNWGAKWSIXDTM-UHFFFAOYSA-N
MW1063.23 g/mol
LogP9.12
Rot. Bonds14

About 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one

1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one (PubChem CID 135314419) has the molecular formula C57H62F4N16O and a molecular weight of 1063.23 g/mol. Its IUPAC name is 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one
PubChem CID135314419
Molecular FormulaC57H62F4N16O
Molecular Weight1063.23 g/mol
Exact Mass1062.52
IUPAC Name1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one
SMILESCCN1CCN(C(C(=O)C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)N2CCN(CC)CC2)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIInChI=1S/C57H62F4N16O/c1-7-72-17-21-74(22-18-72)51(33-9-11-43(62-29-33)66-54-64-31-39(60)47(70-54)35-25-37(58)49-41(27-35)76-45(68-49)13-15-56(76,3)4)53(78)52(75-23-19-73(8-2)20-24-75)34-10-12-44(63-30-34)67-55-65-32-40(61)48(71-55)36-26-38(59)50-42(28-36)77-46(69-50)14-16-57(77,5)6/h9-12,25-32,51-52H,7-8,13-24H2,1-6H3,(H,62,64,66,70)(H,63,65,67,71)
InChIKeyCLNWGAKWSIXDTM-UHFFFAOYSA-N
XLogP9.12
TPSA167.07 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.23
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one?
The IUPAC name of 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one (CID 135314419) is 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one?
The canonical SMILES for 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one is CCN1CCN(C(C(=O)C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)N2CCN(CC)CC2)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.
What is the InChIKey of 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one?
The InChIKey is CLNWGAKWSIXDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62F4N16O/c1-7-72-17-21-74(22-18-72)51(33-9-11-43(62-29-33)66-54-64-31-39(60)47(70-54)35-25-37(58)49-41(27-35)76-45(68-49)13-15-56(76,3)4)53(78)52(75-23-19-73(8-2)20-24-75)34-10-12-44(63-30-34)67-55-65-32-40(61)48(71-55)36-26-38(59)50-42(28-36)77-46(69-50)14-16-57(77,5)6/h9-12,25-32,51-52H,7-8,13-24H2,1-6H3,(H,62,64,66,70)(H,63,65,67,71).
What are the key properties of 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one?
1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one has a molecular weight of 1063.23 g/mol, XLogP of 9.12, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one is sourced from PubChem (CID 135314419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).