1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate

C74H75ClF9N19O13 — CID 159107521

IUPAC1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)C1.Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2OC2CCNC2)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N8O4.C23H21F3N8O2.C16H21F3N2O3.C7H4ClNO4/c1-27(2,3)43-26(41)38-11-10-19(13-38)42-21-9-4-16(28(29,30)31)12-20(21)37-25(40)36-17-5-7-18(8-6-17)39-15-35-22-23(32)33-14-34-24(22)39;24-23(25,26)13-1-6-18(36-16-7-8-28-10-16)17(9-13)33-22(35)32-14-2-4-15(5-3-14)34-12-31-19-20(27)29-11-30-21(19)34;1-15(2,3)24-14(22)21-7-6-11(9-21)23-13-5-4-10(8-12(13)20)16(17,18)19;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h4-9,12,14-15,19H,10-11,13H2,1-3H3,(H2,32,33,34)(H2,36,37,40);1-6,9,11-12,16,28H,7-8,10H2,(H2,27,29,30)(H2,32,33,35);4-5,8,11H,6-7,9,20H2,1-3H3;1-4H
InChIKeyKEBPRVUYRSNKKL-UHFFFAOYSA-N
MW1644.97 g/mol
LogP15.26
Rot. Bonds14

About 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate

1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate (PubChem CID 159107521) has the molecular formula C74H75ClF9N19O13 and a molecular weight of 1644.97 g/mol. Its IUPAC name is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
PubChem CID159107521
Molecular FormulaC74H75ClF9N19O13
Molecular Weight1644.97 g/mol
Exact Mass1643.53
IUPAC Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)C1.Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2OC2CCNC2)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N8O4.C23H21F3N8O2.C16H21F3N2O3.C7H4ClNO4/c1-27(2,3)43-26(41)38-11-10-19(13-38)42-21-9-4-16(28(29,30)31)12-20(21)37-25(40)36-17-5-7-18(8-6-17)39-15-35-22-23(32)33-14-34-24(22)39;24-23(25,26)13-1-6-18(36-16-7-8-28-10-16)17(9-13)33-22(35)32-14-2-4-15(5-3-14)34-12-31-19-20(27)29-11-30-21(19)34;1-15(2,3)24-14(22)21-7-6-11(9-21)23-13-5-4-10(8-12(13)20)16(17,18)19;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h4-9,12,14-15,19H,10-11,13H2,1-3H3,(H2,32,33,34)(H2,36,37,40);1-6,9,11-12,16,28H,7-8,10H2,(H2,27,29,30)(H2,32,33,35);4-5,8,11H,6-7,9,20H2,1-3H3;1-4H
InChIKeyKEBPRVUYRSNKKL-UHFFFAOYSA-N
XLogP15.26
TPSA415.76 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001644.97
LogP ≤ 515.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate (CID 159107521) is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)C1.Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2OC2CCNC2)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The InChIKey is KEBPRVUYRSNKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O4.C23H21F3N8O2.C16H21F3N2O3.C7H4ClNO4/c1-27(2,3)43-26(41)38-11-10-19(13-38)42-21-9-4-16(28(29,30)31)12-20(21)37-25(40)36-17-5-7-18(8-6-17)39-15-35-22-23(32)33-14-34-24(22)39;24-23(25,26)13-1-6-18(36-16-7-8-28-10-16)17(9-13)33-22(35)32-14-2-4-15(5-3-14)34-12-31-19-20(27)29-11-30-21(19)34;1-15(2,3)24-14(22)21-7-6-11(9-21)23-13-5-4-10(8-12(13)20)16(17,18)19;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h4-9,12,14-15,19H,10-11,13H2,1-3H3,(H2,32,33,34)(H2,36,37,40);1-6,9,11-12,16,28H,7-8,10H2,(H2,27,29,30)(H2,32,33,35);4-5,8,11H,6-7,9,20H2,1-3H3;1-4H.
What are the key properties of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate has a molecular weight of 1644.97 g/mol, XLogP of 15.26, 14 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]urea;tert-butyl 3-[2-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl 3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 159107521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).