2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C14H19F2N5O2 — CID 169150092

IUPAC2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCNc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2
InChIInChI=1S/C14H19F2N5O2/c1-18-11-9-7(19-13(17)20-11)6-21(12(9)23)10-8(22)4-2-3-5-14(10,15)16/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20)
InChIKeyXJMBPERVNKZFNA-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.00
Rot. Bonds2

About 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169150092) has the molecular formula C14H19F2N5O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169150092
Molecular FormulaC14H19F2N5O2
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC Name2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCNc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2
InChIInChI=1S/C14H19F2N5O2/c1-18-11-9-7(19-13(17)20-11)6-21(12(9)23)10-8(22)4-2-3-5-14(10,15)16/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20)
InChIKeyXJMBPERVNKZFNA-UHFFFAOYSA-N
XLogP1.00
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150047
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 169150050
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150051
4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150056
4-chloro-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169766219
2-amino-6-[(7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 170121468
6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 172554516
4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 172554524
4-(3-aminoprop-2-enylideneamino)-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 174101722
2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid
CID 175934113
4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 146656544

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169150092) is 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CNc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2.
What is the InChIKey of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XJMBPERVNKZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O2/c1-18-11-9-7(19-13(17)20-11)6-21(12(9)23)10-8(22)4-2-3-5-14(10,15)16/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20).
What are the key properties of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 327.34 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169150092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).