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

C21H21FN8 — CID 42603031

IUPAC2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCC(Nc1nccc(Nc2cc(CCc3cccnc3)[nH]n2)n1)c1ccc(F)cn1
InChIInChI=1S/C21H21FN8/c1-14(18-7-5-16(22)13-25-18)26-21-24-10-8-19(28-21)27-20-11-17(29-30-20)6-4-15-3-2-9-23-12-15/h2-3,5,7-14H,4,6H2,1H3,(H3,24,26,27,28,29,30)
InChIKeyAJNCCARASXCCNR-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.83
Rot. Bonds8

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

2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 42603031) has the molecular formula C21H21FN8 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID42603031
Molecular FormulaC21H21FN8
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCC(Nc1nccc(Nc2cc(CCc3cccnc3)[nH]n2)n1)c1ccc(F)cn1
InChIInChI=1S/C21H21FN8/c1-14(18-7-5-16(22)13-25-18)26-21-24-10-8-19(28-21)27-20-11-17(29-30-20)6-4-15-3-2-9-23-12-15/h2-3,5,7-14H,4,6H2,1H3,(H3,24,26,27,28,29,30)
InChIKeyAJNCCARASXCCNR-UHFFFAOYSA-N
XLogP3.83
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (CID 42603031) is 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is CC(Nc1nccc(Nc2cc(CCc3cccnc3)[nH]n2)n1)c1ccc(F)cn1.
What is the InChIKey of 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is AJNCCARASXCCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8/c1-14(18-7-5-16(22)13-25-18)26-21-24-10-8-19(28-21)27-20-11-17(29-30-20)6-4-15-3-2-9-23-12-15/h2-3,5,7-14H,4,6H2,1H3,(H3,24,26,27,28,29,30).
What are the key properties of 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 404.45 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-(2-pyridin-3-ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 42603031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).