(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate

C83H80N18O9 — CID 161446081

IUPAC(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(=O)OC.[C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(C)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27N5O3.C21H21N5O3.C19H16N4O2.C19H16N4O/c1-15-7-9-16(10-8-15)19-18(13-17(26-5)23(31)32-24(2,3)4)29(11-6-12-30)22-20(19)21(25)27-14-28-22;1-13-5-7-14(8-6-13)17-16(11-15(23-2)21(28)29-3)26(9-4-10-27)20-18(17)19(22)24-12-25-20;1-11-4-6-12(7-5-11)16-13(9-15(21-2)19(24)25-3)8-14-17(16)18(20)23-10-22-14;1-11-4-6-13(7-5-11)17-14(8-15(21-3)12(2)24)9-16-18(17)19(20)23-10-22-16/h7-10,13-14,30H,6,11-12H2,1-4H3,(H2,25,27,28);5-8,11-12,27H,4,9-10H2,1,3H3,(H2,22,24,25);4-7,9-10H,8H2,1,3H3,(H2,20,22,23);4-8,10H,9H2,1-2H3,(H2,20,22,23)/b17-13-;15-11-;15-9-;15-8-
InChIKeyVZXFYFPKUQKGQJ-OYVYEPLCSA-N
MW1473.67 g/mol
LogP12.60
Rot. Bonds18

About (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate

(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate (PubChem CID 161446081) has the molecular formula C83H80N18O9 and a molecular weight of 1473.67 g/mol. Its IUPAC name is (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Name(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate
PubChem CID161446081
Molecular FormulaC83H80N18O9
Molecular Weight1473.67 g/mol
Exact Mass1472.64
IUPAC Name(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(=O)OC.[C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(C)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27N5O3.C21H21N5O3.C19H16N4O2.C19H16N4O/c1-15-7-9-16(10-8-15)19-18(13-17(26-5)23(31)32-24(2,3)4)29(11-6-12-30)22-20(19)21(25)27-14-28-22;1-13-5-7-14(8-6-13)17-16(11-15(23-2)21(28)29-3)26(9-4-10-27)20-18(17)19(22)24-12-25-20;1-11-4-6-12(7-5-11)16-13(9-15(21-2)19(24)25-3)8-14-17(16)18(20)23-10-22-14;1-11-4-6-13(7-5-11)17-14(8-15(21-3)12(2)24)9-16-18(17)19(20)23-10-22-16/h7-10,13-14,30H,6,11-12H2,1-4H3,(H2,25,27,28);5-8,11-12,27H,4,9-10H2,1,3H3,(H2,22,24,25);4-7,9-10H,8H2,1,3H3,(H2,20,22,23);4-8,10H,9H2,1-2H3,(H2,20,22,23)/b17-13-;15-11-;15-9-;15-8-
InChIKeyVZXFYFPKUQKGQJ-OYVYEPLCSA-N
XLogP12.60
TPSA370.93 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001473.67
LogP ≤ 512.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?
The IUPAC name of (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate (CID 161446081) is (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate.
What is the SMILES notation for (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?
The canonical SMILES for (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(=O)OC.[C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(C)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?
The InChIKey is VZXFYFPKUQKGQJ-OYVYEPLCSA-N. The full InChI is InChI=1S/C24H27N5O3.C21H21N5O3.C19H16N4O2.C19H16N4O/c1-15-7-9-16(10-8-15)19-18(13-17(26-5)23(31)32-24(2,3)4)29(11-6-12-30)22-20(19)21(25)27-14-28-22;1-13-5-7-14(8-6-13)17-16(11-15(23-2)21(28)29-3)26(9-4-10-27)20-18(17)19(22)24-12-25-20;1-11-4-6-12(7-5-11)16-13(9-15(21-2)19(24)25-3)8-14-17(16)18(20)23-10-22-14;1-11-4-6-13(7-5-11)17-14(8-15(21-3)12(2)24)9-16-18(17)19(20)23-10-22-16/h7-10,13-14,30H,6,11-12H2,1-4H3,(H2,25,27,28);5-8,11-12,27H,4,9-10H2,1,3H3,(H2,22,24,25);4-7,9-10H,8H2,1,3H3,(H2,20,22,23);4-8,10H,9H2,1-2H3,(H2,20,22,23)/b17-13-;15-11-;15-9-;15-8-.
What are the key properties of (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?
(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate has a molecular weight of 1473.67 g/mol, XLogP of 12.60, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 161446081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).