(7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one

C18H22F2N6O2 — CID 25159015

IUPAC(7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)ncc3N(CC(F)F)C(=O)[C@H]2C)c1C
InChIInChI=1S/C18H22F2N6O2/c1-9-5-22-12(10(2)15(9)28-4)7-25-11(3)17(27)26(8-14(19)20)13-6-23-18(21)24-16(13)25/h5-6,11,14H,7-8H2,1-4H3,(H2,21,23,24)/t11-/m1/s1
InChIKeyPPMULJLMEKMLOU-LLVKDONJSA-N
MW392.41 g/mol
LogP2.09
Rot. Bonds5

About (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one

(7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one (PubChem CID 25159015) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one
PubChem CID25159015
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name(7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)ncc3N(CC(F)F)C(=O)[C@H]2C)c1C
InChIInChI=1S/C18H22F2N6O2/c1-9-5-22-12(10(2)15(9)28-4)7-25-11(3)17(27)26(8-14(19)20)13-6-23-18(21)24-16(13)25/h5-6,11,14H,7-8H2,1-4H3,(H2,21,23,24)/t11-/m1/s1
InChIKeyPPMULJLMEKMLOU-LLVKDONJSA-N
XLogP2.09
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one (CID 25159015) is (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one is COc1c(C)cnc(CN2c3nc(N)ncc3N(CC(F)F)C(=O)[C@H]2C)c1C.
What is the InChIKey of (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one?
The InChIKey is PPMULJLMEKMLOU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22F2N6O2/c1-9-5-22-12(10(2)15(9)28-4)7-25-11(3)17(27)26(8-14(19)20)13-6-23-18(21)24-16(13)25/h5-6,11,14H,7-8H2,1-4H3,(H2,21,23,24)/t11-/m1/s1.
What are the key properties of (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one?
(7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one has a molecular weight of 392.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one is sourced from PubChem (CID 25159015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).