(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

C19H28FN11 — CID 143753748

IUPAC(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
SMILESC/C(N)=C/C(N)=N\c1nc(NC(C)c2ncc(F)cn2)nc(N2CCC[C@H](CN)C2)n1
InChIInChI=1S/C19H28FN11/c1-11(22)6-15(23)27-18-28-17(26-12(2)16-24-8-14(20)9-25-16)29-19(30-18)31-5-3-4-13(7-21)10-31/h6,8-9,12-13H,3-5,7,10,21-22H2,1-2H3,(H3,23,26,27,28,29,30)/b11-6-/t12?,13-/m1/s1
InChIKeyLFNONIUCPBVBRF-FPSJWMCYSA-N
MW429.51 g/mol
LogP1.00
Rot. Bonds7

About (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

(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 (PubChem CID 143753748) has the molecular formula C19H28FN11 and a molecular weight of 429.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143753748
Molecular FormulaC19H28FN11
Molecular Weight429.51 g/mol
Exact Mass429.25
IUPAC Name(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
SMILESC/C(N)=C/C(N)=N\c1nc(NC(C)c2ncc(F)cn2)nc(N2CCC[C@H](CN)C2)n1
InChIInChI=1S/C19H28FN11/c1-11(22)6-15(23)27-18-28-17(26-12(2)16-24-8-14(20)9-25-16)29-19(30-18)31-5-3-4-13(7-21)10-31/h6,8-9,12-13H,3-5,7,10,21-22H2,1-2H3,(H3,23,26,27,28,29,30)/b11-6-/t12?,13-/m1/s1
InChIKeyLFNONIUCPBVBRF-FPSJWMCYSA-N
XLogP1.00
TPSA170.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.00
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(N)=C/C(N)=N\c1nc(NC(C)c2ncc(F)cn2)nc(N2CCC[C@H](CN)C2)n1.
What is the InChIKey of (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?
The InChIKey is LFNONIUCPBVBRF-FPSJWMCYSA-N. The full InChI is InChI=1S/C19H28FN11/c1-11(22)6-15(23)27-18-28-17(26-12(2)16-24-8-14(20)9-25-16)29-19(30-18)31-5-3-4-13(7-21)10-31/h6,8-9,12-13H,3-5,7,10,21-22H2,1-2H3,(H3,23,26,27,28,29,30)/b11-6-/t12?,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.51 g/mol, XLogP of 1.00, 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-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-[1-(5-fluoropyrimidin-2-yl)ethylamino]-1,3,5-triazin-2-yl]but-2-enimidamide is sourced from PubChem (CID 143753748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).