(Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide

C19H27FN10O — CID 143753734

IUPAC(Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N\c1nc(N[C@@H](C)c2ncc(F)cn2)nc(N2CCCC[C@H]2CO)n1
InChIInChI=1S/C19H27FN10O/c1-11(21)7-15(22)26-18-27-17(25-12(2)16-23-8-13(20)9-24-16)28-19(29-18)30-6-4-3-5-14(30)10-31/h7-9,12,14,31H,3-6,10,21H2,1-2H3,(H3,22,25,26,27,28,29)/b11-7-/t12-,14-/m0/s1
InChIKeyFTUPAVYXIVBIBT-YBWWQLIBSA-N
MW430.49 g/mol
LogP1.18
Rot. Bonds7

About (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide

(Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide (PubChem CID 143753734) has the molecular formula C19H27FN10O and a molecular weight of 430.49 g/mol. Its IUPAC name is (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide
PubChem CID143753734
Molecular FormulaC19H27FN10O
Molecular Weight430.49 g/mol
Exact Mass430.24
IUPAC Name(Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N\c1nc(N[C@@H](C)c2ncc(F)cn2)nc(N2CCCC[C@H]2CO)n1
InChIInChI=1S/C19H27FN10O/c1-11(21)7-15(22)26-18-27-17(25-12(2)16-23-8-13(20)9-24-16)28-19(29-18)30-6-4-3-5-14(30)10-31/h7-9,12,14,31H,3-6,10,21H2,1-2H3,(H3,22,25,26,27,28,29)/b11-7-/t12-,14-/m0/s1
InChIKeyFTUPAVYXIVBIBT-YBWWQLIBSA-N
XLogP1.18
TPSA164.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide with MolForge

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Related Compounds

N-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 58367444
2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 69036343
[1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol
CID 139358554
(Z)-3-amino-N'-[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-[1-(5-fluoropyrimidin-2-yl)ethylamino]-1,3,5-triazin-2-yl]but-2-enimidamide
CID 143753748
[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol
CID 153331007
[1-(2-{[2-(Trifluoromethyl)pyrimidin-4-YL]amino}ethyl)piperidin-2-YL]methanol
CID 72914637
[1-[5-Fluoro-2-(propylamino)pyrimidin-4-yl]piperidin-2-yl]methanol
CID 80793915
[1-[5-Fluoro-2-(methylamino)pyrimidin-4-yl]piperidin-2-yl]methanol
CID 80795004
[1-[2-(Ethylamino)-5-fluoropyrimidin-4-yl]piperidin-2-yl]methanol
CID 80795007
[(2R)-1-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]piperidin-2-yl]methanol
CID 97144581
[(2S)-1-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]piperidin-2-yl]methanol
CID 97144582
[1-(3-{[5-Fluoro-4-(methylamino)pyrimidin-2-yl]amino}propyl)piperidin-2-yl]methanol
CID 131895205

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide (CID 143753734) is (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide is C/C(N)=C/C(N)=N\c1nc(N[C@@H](C)c2ncc(F)cn2)nc(N2CCCC[C@H]2CO)n1.
What is the InChIKey of (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide?
The InChIKey is FTUPAVYXIVBIBT-YBWWQLIBSA-N. The full InChI is InChI=1S/C19H27FN10O/c1-11(21)7-15(22)26-18-27-17(25-12(2)16-23-8-13(20)9-24-16)28-19(29-18)30-6-4-3-5-14(30)10-31/h7-9,12,14,31H,3-6,10,21H2,1-2H3,(H3,22,25,26,27,28,29)/b11-7-/t12-,14-/m0/s1.
What are the key properties of (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide?
(Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide has a molecular weight of 430.49 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]but-2-enimidamide is sourced from PubChem (CID 143753734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).