2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine

C16H19FN10OS — CID 89121133

IUPAC2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine
SMILESC[C@H](Nc1nc(Nc2ncc(N)s2)nc(N2CCOCC2)n1)c1ncc(F)cn1
InChIInChI=1S/C16H19FN10OS/c1-9(12-19-6-10(17)7-20-12)22-13-23-14(26-16-21-8-11(18)29-16)25-15(24-13)27-2-4-28-5-3-27/h6-9H,2-5,18H2,1H3,(H2,21,22,23,24,25,26)/t9-/m0/s1
InChIKeyUQHUURUXJKMCSI-VIFPVBQESA-N
MW418.46 g/mol
LogP1.59
Rot. Bonds6

About 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine

2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine (PubChem CID 89121133) has the molecular formula C16H19FN10OS and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine
PubChem CID89121133
Molecular FormulaC16H19FN10OS
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine
SMILESC[C@H](Nc1nc(Nc2ncc(N)s2)nc(N2CCOCC2)n1)c1ncc(F)cn1
InChIInChI=1S/C16H19FN10OS/c1-9(12-19-6-10(17)7-20-12)22-13-23-14(26-16-21-8-11(18)29-16)25-15(24-13)27-2-4-28-5-3-27/h6-9H,2-5,18H2,1H3,(H2,21,22,23,24,25,26)/t9-/m0/s1
InChIKeyUQHUURUXJKMCSI-VIFPVBQESA-N
XLogP1.59
TPSA139.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine?
The IUPAC name of 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine (CID 89121133) is 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine.
What is the SMILES notation for 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine?
The canonical SMILES for 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine is C[C@H](Nc1nc(Nc2ncc(N)s2)nc(N2CCOCC2)n1)c1ncc(F)cn1.
What is the InChIKey of 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine?
The InChIKey is UQHUURUXJKMCSI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19FN10OS/c1-9(12-19-6-10(17)7-20-12)22-13-23-14(26-16-21-8-11(18)29-16)25-15(24-13)27-2-4-28-5-3-27/h6-9H,2-5,18H2,1H3,(H2,21,22,23,24,25,26)/t9-/m0/s1.
What are the key properties of 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine?
2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine has a molecular weight of 418.46 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,3-thiazole-2,5-diamine is sourced from PubChem (CID 89121133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).