4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

C25H27F4N7O2 — CID 87330540

IUPAC4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1c(F)c(F)c(F)c(-c2cn(CCN(C)C)c(C3(O)CCN(c4ncnc5c4CC(=O)N5)CC3)n2)c1F
InChIInChI=1S/C25H27F4N7O2/c1-13-18(26)17(20(28)21(29)19(13)27)15-11-36(9-8-34(2)3)24(32-15)25(38)4-6-35(7-5-25)23-14-10-16(37)33-22(14)30-12-31-23/h11-12,38H,4-10H2,1-3H3,(H,30,31,33,37)
InChIKeySMGZJUYMDDHPNI-UHFFFAOYSA-N
MW533.53 g/mol
LogP2.75
Rot. Bonds6

About 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 87330540) has the molecular formula C25H27F4N7O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
PubChem CID87330540
Molecular FormulaC25H27F4N7O2
Molecular Weight533.53 g/mol
Exact Mass533.22
IUPAC Name4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1c(F)c(F)c(F)c(-c2cn(CCN(C)C)c(C3(O)CCN(c4ncnc5c4CC(=O)N5)CC3)n2)c1F
InChIInChI=1S/C25H27F4N7O2/c1-13-18(26)17(20(28)21(29)19(13)27)15-11-36(9-8-34(2)3)24(32-15)25(38)4-6-35(7-5-25)23-14-10-16(37)33-22(14)30-12-31-23/h11-12,38H,4-10H2,1-3H3,(H,30,31,33,37)
InChIKeySMGZJUYMDDHPNI-UHFFFAOYSA-N
XLogP2.75
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 87330540) is 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is Cc1c(F)c(F)c(F)c(-c2cn(CCN(C)C)c(C3(O)CCN(c4ncnc5c4CC(=O)N5)CC3)n2)c1F.
What is the InChIKey of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SMGZJUYMDDHPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7O2/c1-13-18(26)17(20(28)21(29)19(13)27)15-11-36(9-8-34(2)3)24(32-15)25(38)4-6-35(7-5-25)23-14-10-16(37)33-22(14)30-12-31-23/h11-12,38H,4-10H2,1-3H3,(H,30,31,33,37).
What are the key properties of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 533.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(dimethylamino)ethyl]-4-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazol-2-yl]-4-hydroxypiperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 87330540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).