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

C23H24FN7O — CID 25256720

IUPAC2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCc2cc(Nc3ccnc(N[C@@H](C)c4ccc(F)cn4)n3)n[nH]2)c1
InChIInChI=1S/C23H24FN7O/c1-15(20-9-7-17(24)14-26-20)27-23-25-11-10-21(29-23)28-22-13-18(30-31-22)8-6-16-4-3-5-19(12-16)32-2/h3-5,7,9-15H,6,8H2,1-2H3,(H3,25,27,28,29,30,31)/t15-/m0/s1
InChIKeySDQMWPHVSUZPTL-HNNXBMFYSA-N
MW433.49 g/mol
LogP4.44
Rot. Bonds9

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

2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 25256720) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID25256720
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCc2cc(Nc3ccnc(N[C@@H](C)c4ccc(F)cn4)n3)n[nH]2)c1
InChIInChI=1S/C23H24FN7O/c1-15(20-9-7-17(24)14-26-20)27-23-25-11-10-21(29-23)28-22-13-18(30-31-22)8-6-16-4-3-5-19(12-16)32-2/h3-5,7,9-15H,6,8H2,1-2H3,(H3,25,27,28,29,30,31)/t15-/m0/s1
InChIKeySDQMWPHVSUZPTL-HNNXBMFYSA-N
XLogP4.44
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (CID 25256720) is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is COc1cccc(CCc2cc(Nc3ccnc(N[C@@H](C)c4ccc(F)cn4)n3)n[nH]2)c1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is SDQMWPHVSUZPTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-15(20-9-7-17(24)14-26-20)27-23-25-11-10-21(29-23)28-22-13-18(30-31-22)8-6-16-4-3-5-19(12-16)32-2/h3-5,7,9-15H,6,8H2,1-2H3,(H3,25,27,28,29,30,31)/t15-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 433.49 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25256720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).