2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine

C32H36FN9S — CID 89054399

IUPAC2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine
SMILESC=C(NCC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1cc(N)c(N)c(NCCc2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C32H36FN9S/c1-20(38-16-21-8-12-42(13-9-21)19-24-18-40-32(43-24)27-4-2-3-10-36-27)28-15-26(34)30(35)31(41-28)37-11-7-22-17-39-29-14-23(33)5-6-25(22)29/h2-6,10,14-15,17-18,21,38-39H,1,7-9,11-13,16,19,35H2,(H3,34,37,41)
InChIKeyMLFWAJQOWKHQQZ-UHFFFAOYSA-N
MW597.77 g/mol
LogP5.51
Rot. Bonds11

About 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine

2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine (PubChem CID 89054399) has the molecular formula C32H36FN9S and a molecular weight of 597.77 g/mol. Its IUPAC name is 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine.

Molecular Properties

Compound Name2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine
PubChem CID89054399
Molecular FormulaC32H36FN9S
Molecular Weight597.77 g/mol
Exact Mass597.28
IUPAC Name2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine
SMILESC=C(NCC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1cc(N)c(N)c(NCCc2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C32H36FN9S/c1-20(38-16-21-8-12-42(13-9-21)19-24-18-40-32(43-24)27-4-2-3-10-36-27)28-15-26(34)30(35)31(41-28)37-11-7-22-17-39-29-14-23(33)5-6-25(22)29/h2-6,10,14-15,17-18,21,38-39H,1,7-9,11-13,16,19,35H2,(H3,34,37,41)
InChIKeyMLFWAJQOWKHQQZ-UHFFFAOYSA-N
XLogP5.51
TPSA133.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.77
LogP ≤ 55.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine?
The IUPAC name of 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine (CID 89054399) is 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine.
What is the SMILES notation for 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine?
The canonical SMILES for 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine is C=C(NCC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1cc(N)c(N)c(NCCc2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine?
The InChIKey is MLFWAJQOWKHQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN9S/c1-20(38-16-21-8-12-42(13-9-21)19-24-18-40-32(43-24)27-4-2-3-10-36-27)28-15-26(34)30(35)31(41-28)37-11-7-22-17-39-29-14-23(33)5-6-25(22)29/h2-6,10,14-15,17-18,21,38-39H,1,7-9,11-13,16,19,35H2,(H3,34,37,41).
What are the key properties of 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine?
2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine has a molecular weight of 597.77 g/mol, XLogP of 5.51, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]pyridine-2,3,4-triamine is sourced from PubChem (CID 89054399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).