2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one

C24H22F3N9O2 — CID 138740874

IUPAC2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cncc(C(F)(F)F)c5)C4)c3)nc2n2ccnc12
InChIInChI=1S/C24H22F3N9O2/c1-2-4-35-22(38)19-21(34-5-3-29-23(34)35)32-20(31-19)15-8-30-33(13-15)11-14-6-18(37)36(12-14)17-7-16(9-28-10-17)24(25,26)27/h3,5,7-10,13-14H,2,4,6,11-12H2,1H3,(H,31,32)
InChIKeyWPWFDOVBMTWPSM-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.11
Rot. Bonds6

About 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one

2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one (PubChem CID 138740874) has the molecular formula C24H22F3N9O2 and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
PubChem CID138740874
Molecular FormulaC24H22F3N9O2
Molecular Weight525.50 g/mol
Exact Mass525.18
IUPAC Name2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cncc(C(F)(F)F)c5)C4)c3)nc2n2ccnc12
InChIInChI=1S/C24H22F3N9O2/c1-2-4-35-22(38)19-21(34-5-3-29-23(34)35)32-20(31-19)15-8-30-33(13-15)11-14-6-18(37)36(12-14)17-7-16(9-28-10-17)24(25,26)27/h3,5,7-10,13-14H,2,4,6,11-12H2,1H3,(H,31,32)
InChIKeyWPWFDOVBMTWPSM-UHFFFAOYSA-N
XLogP3.11
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one (CID 138740874) is 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cncc(C(F)(F)F)c5)C4)c3)nc2n2ccnc12.
What is the InChIKey of 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
The InChIKey is WPWFDOVBMTWPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9O2/c1-2-4-35-22(38)19-21(34-5-3-29-23(34)35)32-20(31-19)15-8-30-33(13-15)11-14-6-18(37)36(12-14)17-7-16(9-28-10-17)24(25,26)27/h3,5,7-10,13-14H,2,4,6,11-12H2,1H3,(H,31,32).
What are the key properties of 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one has a molecular weight of 525.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 138740874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).