1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C24H30ClF3N8O4 — CID 67973945

IUPAC1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H30ClF3N8O4/c1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36/h4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39)/t16-,18-,19-,22-/m1/s1
InChIKeyRDMLGKQXICTISP-WGQQHEPDSA-N
MW587.00 g/mol
LogP2.62
Rot. Bonds9

About 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 67973945) has the molecular formula C24H30ClF3N8O4 and a molecular weight of 587.00 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID67973945
Molecular FormulaC24H30ClF3N8O4
Molecular Weight587.00 g/mol
Exact Mass586.20
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H30ClF3N8O4/c1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36/h4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39)/t16-,18-,19-,22-/m1/s1
InChIKeyRDMLGKQXICTISP-WGQQHEPDSA-N
XLogP2.62
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.00
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 67973945) is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is RDMLGKQXICTISP-WGQQHEPDSA-N. The full InChI is InChI=1S/C24H30ClF3N8O4/c1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36/h4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39)/t16-,18-,19-,22-/m1/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 587.00 g/mol, XLogP of 2.62, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67973945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).