1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine

C17H28F2N5O4P — CID 10622749

IUPAC1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine
SMILESCCOP(=O)(OCC)C(F)(F)CCCCCCn1ncc2c(OC)nc(N)nc21
InChIInChI=1S/C17H28F2N5O4P/c1-4-27-29(25,28-5-2)17(18,19)10-8-6-7-9-11-24-14-13(12-21-24)15(26-3)23-16(20)22-14/h12H,4-11H2,1-3H3,(H2,20,22,23)
InChIKeyYLTBVGRVNKSSMD-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.23
Rot. Bonds13

About 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine

1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 10622749) has the molecular formula C17H28F2N5O4P and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID10622749
Molecular FormulaC17H28F2N5O4P
Molecular Weight435.41 g/mol
Exact Mass435.18
IUPAC Name1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine
SMILESCCOP(=O)(OCC)C(F)(F)CCCCCCn1ncc2c(OC)nc(N)nc21
InChIInChI=1S/C17H28F2N5O4P/c1-4-27-29(25,28-5-2)17(18,19)10-8-6-7-9-11-24-14-13(12-21-24)15(26-3)23-16(20)22-14/h12H,4-11H2,1-3H3,(H2,20,22,23)
InChIKeyYLTBVGRVNKSSMD-UHFFFAOYSA-N
XLogP4.23
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine
CID 167822267
[7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid
CID 135430577
4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
CID 86678297
(4-diethoxyphosphoryl-4,4-difluorobutyl)-diethoxy-methylsilane
CID 87841751
1-[3-(4-methoxy-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)propyl]-5-methyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one
CID 15399250
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine
CID 166266332
(4-diethoxyphosphoryl-4,4-difluorobutyl)-ethoxy-dimethylsilane
CID 58807017
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl) carbamate
CID 143605674
2-methoxyethyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
CID 70481084
ethyl 4-amino-6-ethyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 14590525
4,6-dimethoxy-5-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 175471466

Frequently Asked Questions

What is the IUPAC name of 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine (CID 10622749) is 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine is CCOP(=O)(OCC)C(F)(F)CCCCCCn1ncc2c(OC)nc(N)nc21.
What is the InChIKey of 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is YLTBVGRVNKSSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N5O4P/c1-4-27-29(25,28-5-2)17(18,19)10-8-6-7-9-11-24-14-13(12-21-24)15(26-3)23-16(20)22-14/h12H,4-11H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine?
1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 435.41 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-diethoxyphosphoryl-7,7-difluoroheptyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 10622749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).