(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one

C21H17F2N5O — CID 155341199

IUPAC(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@](C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)(C(F)F)C1=O
InChIInChI=1S/C21H17F2N5O/c1-28-10-9-21(19(22)23,20(28)29)8-7-13-3-2-4-14(11-13)15-5-6-16-17(27-15)18(24)26-12-25-16/h2-6,11-12,19H,9-10H2,1H3,(H2,24,25,26)/t21-/m1/s1
InChIKeyQNTCSJZXOSFONX-OAQYLSRUSA-N
MW393.40 g/mol
LogP2.74
Rot. Bonds2

About (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one

(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one (PubChem CID 155341199) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one
PubChem CID155341199
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@](C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)(C(F)F)C1=O
InChIInChI=1S/C21H17F2N5O/c1-28-10-9-21(19(22)23,20(28)29)8-7-13-3-2-4-14(11-13)15-5-6-16-17(27-15)18(24)26-12-25-16/h2-6,11-12,19H,9-10H2,1H3,(H2,24,25,26)/t21-/m1/s1
InChIKeyQNTCSJZXOSFONX-OAQYLSRUSA-N
XLogP2.74
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one (CID 155341199) is (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one is CN1CC[C@](C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)(C(F)F)C1=O.
What is the InChIKey of (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one?
The InChIKey is QNTCSJZXOSFONX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-28-10-9-21(19(22)23,20(28)29)8-7-13-3-2-4-14(11-13)15-5-6-16-17(27-15)18(24)26-12-25-16/h2-6,11-12,19H,9-10H2,1H3,(H2,24,25,26)/t21-/m1/s1.
What are the key properties of (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one?
(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one has a molecular weight of 393.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155341199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).