2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C14H18F3N5O — CID 175662587

IUPAC2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc(C2CCCN2)nc2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H18F3N5O/c1-18-11-8-4-6-22(13(23)14(15,16)17)7-10(8)20-12(21-11)9-3-2-5-19-9/h9,19H,2-7H2,1H3,(H,18,20,21)
InChIKeyRKZOWHPDPSYFSM-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.39
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 175662587) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID175662587
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC Name2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc(C2CCCN2)nc2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H18F3N5O/c1-18-11-8-4-6-22(13(23)14(15,16)17)7-10(8)20-12(21-11)9-3-2-5-19-9/h9,19H,2-7H2,1H3,(H,18,20,21)
InChIKeyRKZOWHPDPSYFSM-UHFFFAOYSA-N
XLogP1.39
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 175662587) is 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CNc1nc(C2CCCN2)nc2c1CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is RKZOWHPDPSYFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O/c1-18-11-8-4-6-22(13(23)14(15,16)17)7-10(8)20-12(21-11)9-3-2-5-19-9/h9,19H,2-7H2,1H3,(H,18,20,21).
What are the key properties of 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 329.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 175662587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).