(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one

C104H85Cl4N25O4 — CID 162147664

About (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one

(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 162147664) has the molecular formula C104H85Cl4N25O4 and a molecular weight of 1890.81 g/mol. Its IUPAC name is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 162147664
• Molecular Formula: C104H85Cl4N25O4
• Molecular Weight: 1890.81 g/mol
• Exact Mass: 1887.60
• IUPAC Name: (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(C)C1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C27H24ClN7O.2C26H21ClN6O.C25H19ClN6O/c1-30-23(27(36)34-12-10-33(2)11-13-34)15-18-4-3-5-21(14-18)35-16-22(19-6-8-20(28)9-7-19)24-25(29)31-17-32-26(24)35;1-16-12-32(13-16)26(34)22(29-2)11-17-4-3-5-20(10-17)33-14-21(18-6-8-19(27)9-7-18)23-24(28)30-15-31-25(23)33;1-29-22(26(34)32-11-2-3-12-32)14-17-5-4-6-20(13-17)33-15-21(18-7-9-19(27)10-8-18)23-24(28)30-16-31-25(23)33;1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32/h3-9,14-17H,10-13H2,2H3,(H2,29,31,32);3-11,14-16H,12-13H2,1H3,(H2,28,30,31);4-10,13-16H,2-3,11-12H2,(H2,28,30,31);2,4-9,12-15H,3,10-11H2,(H2,27,29,30)/b23-15-;22-11-;22-14-;21-13-
• InChIKey: ZKTXRSJUPCVPNS-OKORSPCGSA-N
• XLogP: 19.44
• TPSA: 328.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.81
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one (CID 162147664) is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one is [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(C)C1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1.

What is the InChIKey of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is ZKTXRSJUPCVPNS-OKORSPCGSA-N. The full InChI is InChI=1S/C27H24ClN7O.2C26H21ClN6O.C25H19ClN6O/c1-30-23(27(36)34-12-10-33(2)11-13-34)15-18-4-3-5-21(14-18)35-16-22(19-6-8-20(28)9-7-19)24-25(29)31-17-32-26(24)35;1-16-12-32(13-16)26(34)22(29-2)11-17-4-3-5-20(10-17)33-14-21(18-6-8-19(27)9-7-18)23-24(28)30-15-31-25(23)33;1-29-22(26(34)32-11-2-3-12-32)14-17-5-4-6-20(13-17)33-15-21(18-7-9-19(27)10-8-18)23-24(28)30-16-31-25(23)33;1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32/h3-9,14-17H,10-13H2,2H3,(H2,29,31,32);3-11,14-16H,12-13H2,1H3,(H2,28,30,31);4-10,13-16H,2-3,11-12H2,(H2,28,30,31);2,4-9,12-15H,3,10-11H2,(H2,27,29,30)/b23-15-;22-11-;22-14-;21-13-.

What are the key properties of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 1890.81 g/mol, XLogP of 19.44, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(3-methylazetidin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162147664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).