[1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol

C28H38N8OS — CID 89054457

IUPAC[1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol
SMILESC=C(NCC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1cc(N)c(N)c(N2CCC(CO)CC2)n1
InChIInChI=1S/C28H38N8OS/c1-19(25-14-23(29)26(30)27(34-25)36-12-7-21(18-37)8-13-36)32-15-20-5-10-35(11-6-20)17-22-16-33-28(38-22)24-4-2-3-9-31-24/h2-4,9,14,16,20-21,32,37H,1,5-8,10-13,15,17-18,30H2,(H2,29,34)
InChIKeyLBTPJNPXXDNEFF-UHFFFAOYSA-N
MW534.73 g/mol
LogP3.45
Rot. Bonds9

About [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol

[1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol (PubChem CID 89054457) has the molecular formula C28H38N8OS and a molecular weight of 534.73 g/mol. Its IUPAC name is [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol
PubChem CID89054457
Molecular FormulaC28H38N8OS
Molecular Weight534.73 g/mol
Exact Mass534.29
IUPAC Name[1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol
SMILESC=C(NCC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1cc(N)c(N)c(N2CCC(CO)CC2)n1
InChIInChI=1S/C28H38N8OS/c1-19(25-14-23(29)26(30)27(34-25)36-12-7-21(18-37)8-13-36)32-15-20-5-10-35(11-6-20)17-22-16-33-28(38-22)24-4-2-3-9-31-24/h2-4,9,14,16,20-21,32,37H,1,5-8,10-13,15,17-18,30H2,(H2,29,34)
InChIKeyLBTPJNPXXDNEFF-UHFFFAOYSA-N
XLogP3.45
TPSA129.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol (CID 89054457) is [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol is C=C(NCC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1cc(N)c(N)c(N2CCC(CO)CC2)n1.
What is the InChIKey of [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol?
The InChIKey is LBTPJNPXXDNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8OS/c1-19(25-14-23(29)26(30)27(34-25)36-12-7-21(18-37)8-13-36)32-15-20-5-10-35(11-6-20)17-22-16-33-28(38-22)24-4-2-3-9-31-24/h2-4,9,14,16,20-21,32,37H,1,5-8,10-13,15,17-18,30H2,(H2,29,34).
What are the key properties of [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol?
[1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 534.73 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-diamino-6-[1-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methylamino]ethenyl]-2-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 89054457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).