2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C18H23FN10O2 — CID 58367408

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOCn1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H23FN10O2/c1-12(15-20-7-13(19)8-21-15)23-16-25-17(24-14-9-28(10-22-14)11-30-2)27-18(26-16)29-3-5-31-6-4-29/h7-10,12H,3-6,11H2,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyDWEXASMGPFELQU-LBPRGKRZSA-N
MW430.45 g/mol
LogP1.35
Rot. Bonds8

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 58367408) has the molecular formula C18H23FN10O2 and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID58367408
Molecular FormulaC18H23FN10O2
Molecular Weight430.45 g/mol
Exact Mass430.20
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOCn1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H23FN10O2/c1-12(15-20-7-13(19)8-21-15)23-16-25-17(24-14-9-28(10-22-14)11-30-2)27-18(26-16)29-3-5-31-6-4-29/h7-10,12H,3-6,11H2,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyDWEXASMGPFELQU-LBPRGKRZSA-N
XLogP1.35
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 58367408) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is COCn1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is DWEXASMGPFELQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23FN10O2/c1-12(15-20-7-13(19)8-21-15)23-16-25-17(24-14-9-28(10-22-14)11-30-2)27-18(26-16)29-3-5-31-6-4-29/h7-10,12H,3-6,11H2,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 430.45 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58367408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).