3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C20H22F3N5O2 — CID 155513683

IUPAC3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H22F3N5O2/c1-27-10-13(12-3-5-15(6-4-12)30-20(21,22)23)9-14(11-27)25-19-26-16-7-8-24-17(16)18(29)28(19)2/h3-8,13-14,24H,9-11H2,1-2H3,(H,25,26)/t13-,14+/m0/s1
InChIKeyGKIIOLVMXQWUTJ-UONOGXRCSA-N
MW421.42 g/mol
LogP3.06
Rot. Bonds4

About 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155513683) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155513683
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H22F3N5O2/c1-27-10-13(12-3-5-15(6-4-12)30-20(21,22)23)9-14(11-27)25-19-26-16-7-8-24-17(16)18(29)28(19)2/h3-8,13-14,24H,9-11H2,1-2H3,(H,25,26)/t13-,14+/m0/s1
InChIKeyGKIIOLVMXQWUTJ-UONOGXRCSA-N
XLogP3.06
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155513683) is 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is GKIIOLVMXQWUTJ-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-27-10-13(12-3-5-15(6-4-12)30-20(21,22)23)9-14(11-27)25-19-26-16-7-8-24-17(16)18(29)28(19)2/h3-8,13-14,24H,9-11H2,1-2H3,(H,25,26)/t13-,14+/m0/s1.
What are the key properties of 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 421.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155513683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).