9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

C108H94Cl2N24O10 — CID 159551195

IUPAC9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1.CC(C)(C)OC(=O)Nc1cccc(-n2cnc3cnc(Cl)nc32)c1.CC(C)(C)OC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1.Nc1ccc(Oc2ccccc2)cc1.Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1
InChIInChI=1S/C28H26N6O3.C26H20N6O2.C23H18N6O.C16H16ClN5O2.C12H11NO.C3H3ClO/c1-28(2,3)37-27(35)32-20-8-7-9-21(16-20)34-18-30-24-17-29-26(33-25(24)34)31-19-12-14-23(15-13-19)36-22-10-5-4-6-11-22;1-2-24(33)29-19-7-6-8-20(15-19)32-17-28-23-16-27-26(31-25(23)32)30-18-11-13-22(14-12-18)34-21-9-4-3-5-10-21;24-16-5-4-6-18(13-16)29-15-26-21-14-25-23(28-22(21)29)27-17-9-11-20(12-10-17)30-19-7-2-1-3-8-19;1-16(2,3)24-15(23)20-10-5-4-6-11(7-10)22-9-19-12-8-18-14(17)21-13(12)22;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3(4)5/h4-18H,1-3H3,(H,32,35)(H,29,31,33);2-17H,1H2,(H,29,33)(H,27,30,31);1-15H,24H2,(H,25,27,28);4-9H,1-3H3,(H,20,23);1-9H,13H2;2H,1H2
InChIKeyMFKIAFRXXJLQMW-UHFFFAOYSA-N
MW1959.00 g/mol
LogP24.92
Rot. Bonds23

About 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 159551195) has the molecular formula C108H94Cl2N24O10 and a molecular weight of 1959.00 g/mol. Its IUPAC name is 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID159551195
Molecular FormulaC108H94Cl2N24O10
Molecular Weight1959.00 g/mol
Exact Mass1956.70
IUPAC Name9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1.CC(C)(C)OC(=O)Nc1cccc(-n2cnc3cnc(Cl)nc32)c1.CC(C)(C)OC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1.Nc1ccc(Oc2ccccc2)cc1.Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1
InChIInChI=1S/C28H26N6O3.C26H20N6O2.C23H18N6O.C16H16ClN5O2.C12H11NO.C3H3ClO/c1-28(2,3)37-27(35)32-20-8-7-9-21(16-20)34-18-30-24-17-29-26(33-25(24)34)31-19-12-14-23(15-13-19)36-22-10-5-4-6-11-22;1-2-24(33)29-19-7-6-8-20(15-19)32-17-28-23-16-27-26(31-25(23)32)30-18-11-13-22(14-12-18)34-21-9-4-3-5-10-21;24-16-5-4-6-18(13-16)29-15-26-21-14-25-23(28-22(21)29)27-17-9-11-20(12-10-17)30-19-7-2-1-3-8-19;1-16(2,3)24-15(23)20-10-5-4-6-11(7-10)22-9-19-12-8-18-14(17)21-13(12)22;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3(4)5/h4-18H,1-3H3,(H,32,35)(H,29,31,33);2-17H,1H2,(H,29,33)(H,27,30,31);1-15H,24H2,(H,25,27,28);4-9H,1-3H3,(H,20,23);1-9H,13H2;2H,1H2
InChIKeyMFKIAFRXXJLQMW-UHFFFAOYSA-N
XLogP24.92
TPSA422.28 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001959.00
LogP ≤ 524.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 159551195) is 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1.CC(C)(C)OC(=O)Nc1cccc(-n2cnc3cnc(Cl)nc32)c1.CC(C)(C)OC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1.Nc1ccc(Oc2ccccc2)cc1.Nc1cccc(-n2cnc3cnc(Nc4ccc(Oc5ccccc5)cc4)nc32)c1.
What is the InChIKey of 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is MFKIAFRXXJLQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3.C26H20N6O2.C23H18N6O.C16H16ClN5O2.C12H11NO.C3H3ClO/c1-28(2,3)37-27(35)32-20-8-7-9-21(16-20)34-18-30-24-17-29-26(33-25(24)34)31-19-12-14-23(15-13-19)36-22-10-5-4-6-11-22;1-2-24(33)29-19-7-6-8-20(15-19)32-17-28-23-16-27-26(31-25(23)32)30-18-11-13-22(14-12-18)34-21-9-4-3-5-10-21;24-16-5-4-6-18(13-16)29-15-26-21-14-25-23(28-22(21)29)27-17-9-11-20(12-10-17)30-19-7-2-1-3-8-19;1-16(2,3)24-15(23)20-10-5-4-6-11(7-10)22-9-19-12-8-18-14(17)21-13(12)22;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3(4)5/h4-18H,1-3H3,(H,32,35)(H,29,31,33);2-17H,1H2,(H,29,33)(H,27,30,31);1-15H,24H2,(H,25,27,28);4-9H,1-3H3,(H,20,23);1-9H,13H2;2H,1H2.
What are the key properties of 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1959.00 g/mol, XLogP of 24.92, 23 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 159551195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).