6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C26H28F2N8O — CID 130196668

IUPAC6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CN(CCN(C)C)C5=O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H28F2N8O/c1-14(2)36-15(3)30-24-18(27)10-16(11-21(24)36)23-19(28)12-29-26(33-23)32-22-7-6-17-20(31-22)13-35(25(17)37)9-8-34(4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,29,31,32,33)
InChIKeyUNSAZGGWYRHTHJ-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.32
Rot. Bonds7

About 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 130196668) has the molecular formula C26H28F2N8O and a molecular weight of 506.56 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID130196668
Molecular FormulaC26H28F2N8O
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CN(CCN(C)C)C5=O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H28F2N8O/c1-14(2)36-15(3)30-24-18(27)10-16(11-21(24)36)23-19(28)12-29-26(33-23)32-22-7-6-17-20(31-22)13-35(25(17)37)9-8-34(4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,29,31,32,33)
InChIKeyUNSAZGGWYRHTHJ-UHFFFAOYSA-N
XLogP4.32
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 130196668) is 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CN(CCN(C)C)C5=O)ncc3F)cc2n1C(C)C.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UNSAZGGWYRHTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O/c1-14(2)36-15(3)30-24-18(27)10-16(11-21(24)36)23-19(28)12-29-26(33-23)32-22-7-6-17-20(31-22)13-35(25(17)37)9-8-34(4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,29,31,32,33).
What are the key properties of 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 506.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 130196668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).