2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid

C15H21F2N5O4 — CID 175934113

IUPAC2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid
SMILESCNc1nc(N)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2.O=CO
InChIInChI=1S/C14H19F2N5O2.CH2O2/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;2-1-3/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20);1H,(H,2,3)/t8-,10-;/m0./s1
InChIKeyFMTAEIZECGJQOK-GNAZCLTHSA-N
MW373.36 g/mol
LogP0.70
Rot. Bonds2

About 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid

2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid (PubChem CID 175934113) has the molecular formula C15H21F2N5O4 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid.

Molecular Properties

Compound Name2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid
PubChem CID175934113
Molecular FormulaC15H21F2N5O4
Molecular Weight373.36 g/mol
Exact Mass373.16
IUPAC Name2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid
SMILESCNc1nc(N)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2.O=CO
InChIInChI=1S/C14H19F2N5O2.CH2O2/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;2-1-3/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20);1H,(H,2,3)/t8-,10-;/m0./s1
InChIKeyFMTAEIZECGJQOK-GNAZCLTHSA-N
XLogP0.70
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid?
The IUPAC name of 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid (CID 175934113) is 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid.
What is the SMILES notation for 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid?
The canonical SMILES for 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid is CNc1nc(N)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2.O=CO.
What is the InChIKey of 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid?
The InChIKey is FMTAEIZECGJQOK-GNAZCLTHSA-N. The full InChI is InChI=1S/C14H19F2N5O2.CH2O2/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;2-1-3/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20);1H,(H,2,3)/t8-,10-;/m0./s1.
What are the key properties of 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid?
2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid has a molecular weight of 373.36 g/mol, XLogP of 0.70, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid is sourced from PubChem (CID 175934113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).