2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine

C18H24FN11 — CID 25176921

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(Nc3cc(C)[nH]n3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1
InChIInChI=1S/C18H24FN11/c1-10-6-14(29-28-10)24-17-25-16(23-11(2)15-21-7-12(19)8-22-15)26-18(27-17)30-5-4-13(9-30)20-3/h6-8,11,13,20H,4-5,9H2,1-3H3,(H3,23,24,25,26,27,28,29)/t11-,13+/m0/s1
InChIKeyPXXBYDIFIIKGNT-WCQYABFASA-N
MW413.47 g/mol
LogP1.55
Rot. Bonds7

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 25176921) has the molecular formula C18H24FN11 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
PubChem CID25176921
Molecular FormulaC18H24FN11
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(Nc3cc(C)[nH]n3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1
InChIInChI=1S/C18H24FN11/c1-10-6-14(29-28-10)24-17-25-16(23-11(2)15-21-7-12(19)8-22-15)26-18(27-17)30-5-4-13(9-30)20-3/h6-8,11,13,20H,4-5,9H2,1-3H3,(H3,23,24,25,26,27,28,29)/t11-,13+/m0/s1
InChIKeyPXXBYDIFIIKGNT-WCQYABFASA-N
XLogP1.55
TPSA132.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine (CID 25176921) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine is CN[C@@H]1CCN(c2nc(Nc3cc(C)[nH]n3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PXXBYDIFIIKGNT-WCQYABFASA-N. The full InChI is InChI=1S/C18H24FN11/c1-10-6-14(29-28-10)24-17-25-16(23-11(2)15-21-7-12(19)8-22-15)26-18(27-17)30-5-4-13(9-30)20-3/h6-8,11,13,20H,4-5,9H2,1-3H3,(H3,23,24,25,26,27,28,29)/t11-,13+/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 413.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25176921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).