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7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C28H26F3N7O2 — CID 159981277

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4NCC4CCCO4)nc32)cc1
InChIInChI=1S/C28H26F3N7O2/c1-37-16-22(28(29,30)31)35-26(37)18-8-6-17(7-9-18)15-38-23(39)12-19-13-33-25(36-27(19)38)21-5-2-10-32-24(21)34-14-20-4-3-11-40-20/h2,5-10,13,16,20H,3-4,11-12,14-15H2,1H3,(H,32,34)
InChIKeyRSSVMQZQOYDUNL-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.64
Rot. Bonds7

About 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159981277) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159981277
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4NCC4CCCO4)nc32)cc1
InChIInChI=1S/C28H26F3N7O2/c1-37-16-22(28(29,30)31)35-26(37)18-8-6-17(7-9-18)15-38-23(39)12-19-13-33-25(36-27(19)38)21-5-2-10-32-24(21)34-14-20-4-3-11-40-20/h2,5-10,13,16,20H,3-4,11-12,14-15H2,1H3,(H,32,34)
InChIKeyRSSVMQZQOYDUNL-UHFFFAOYSA-N
XLogP4.64
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159981277) is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4NCC4CCCO4)nc32)cc1.
What is the InChIKey of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RSSVMQZQOYDUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-37-16-22(28(29,30)31)35-26(37)18-8-6-17(7-9-18)15-38-23(39)12-19-13-33-25(36-27(19)38)21-5-2-10-32-24(21)34-14-20-4-3-11-40-20/h2,5-10,13,16,20H,3-4,11-12,14-15H2,1H3,(H,32,34).
What are the key properties of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 549.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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