1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea

C25H30N8O4S — CID 130214816

IUPAC1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(-c2cscn2)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(O)C1O
InChIInChI=1S/C25H30N8O4S/c1-32(10-2-8-28-25(36)31-16-5-3-15(4-6-16)18-12-38-14-30-18)11-19-21(34)22(35)24(37-19)33-13-29-20-17(26)7-9-27-23(20)33/h3-7,9,12-14,19,21-22,24,34-35H,2,8,10-11H2,1H3,(H2,26,27)(H2,28,31,36)/t19-,21?,22?,24-/m1/s1
InChIKeyUGXZGJZRQUHPQF-VCSHYFGYSA-N
MW538.63 g/mol
LogP1.90
Rot. Bonds9

About 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea

1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea (PubChem CID 130214816) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea
PubChem CID130214816
Molecular FormulaC25H30N8O4S
Molecular Weight538.63 g/mol
Exact Mass538.21
IUPAC Name1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(-c2cscn2)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(O)C1O
InChIInChI=1S/C25H30N8O4S/c1-32(10-2-8-28-25(36)31-16-5-3-15(4-6-16)18-12-38-14-30-18)11-19-21(34)22(35)24(37-19)33-13-29-20-17(26)7-9-27-23(20)33/h3-7,9,12-14,19,21-22,24,34-35H,2,8,10-11H2,1H3,(H2,26,27)(H2,28,31,36)/t19-,21?,22?,24-/m1/s1
InChIKeyUGXZGJZRQUHPQF-VCSHYFGYSA-N
XLogP1.90
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea?
The IUPAC name of 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea (CID 130214816) is 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea is CN(CCCNC(=O)Nc1ccc(-c2cscn2)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(O)C1O.
What is the InChIKey of 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea?
The InChIKey is UGXZGJZRQUHPQF-VCSHYFGYSA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-32(10-2-8-28-25(36)31-16-5-3-15(4-6-16)18-12-38-14-30-18)11-19-21(34)22(35)24(37-19)33-13-29-20-17(26)7-9-27-23(20)33/h3-7,9,12-14,19,21-22,24,34-35H,2,8,10-11H2,1H3,(H2,26,27)(H2,28,31,36)/t19-,21?,22?,24-/m1/s1.
What are the key properties of 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea?
1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea has a molecular weight of 538.63 g/mol, XLogP of 1.90, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(1,3-thiazol-4-yl)phenyl]urea is sourced from PubChem (CID 130214816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).