5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C16H17F2N7O — CID 68947236

IUPAC5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCOC[C@@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c1ccc(F)cn1
InChIInChI=1S/C16H17F2N7O/c1-9-5-14(25-24-9)22-15-11(18)7-20-16(23-15)21-13(8-26-2)12-4-3-10(17)6-19-12/h3-7,13H,8H2,1-2H3,(H3,20,21,22,23,24,25)/t13-/m1/s1
InChIKeyYNOWASDIUVDYBC-CYBMUJFWSA-N
MW361.36 g/mol
LogP2.72
Rot. Bonds7

About 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 68947236) has the molecular formula C16H17F2N7O and a molecular weight of 361.36 g/mol. Its IUPAC name is 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID68947236
Molecular FormulaC16H17F2N7O
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCOC[C@@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c1ccc(F)cn1
InChIInChI=1S/C16H17F2N7O/c1-9-5-14(25-24-9)22-15-11(18)7-20-16(23-15)21-13(8-26-2)12-4-3-10(17)6-19-12/h3-7,13H,8H2,1-2H3,(H3,20,21,22,23,24,25)/t13-/m1/s1
InChIKeyYNOWASDIUVDYBC-CYBMUJFWSA-N
XLogP2.72
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 68947236) is 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is COC[C@@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c1ccc(F)cn1.
What is the InChIKey of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is YNOWASDIUVDYBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17F2N7O/c1-9-5-14(25-24-9)22-15-11(18)7-20-16(23-15)21-13(8-26-2)12-4-3-10(17)6-19-12/h3-7,13H,8H2,1-2H3,(H3,20,21,22,23,24,25)/t13-/m1/s1.
What are the key properties of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 361.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68947236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).