(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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one

C101H80Cl4N24O4 — CID 159361307

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-N,N-dimethylprop-2-enamide;(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-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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 159361307) has the molecular formula C101H80Cl4N24O4 and a molecular weight of 1835.73 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-N,N-dimethylprop-2-enamide;(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-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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 159361307
• Molecular Formula: C101H80Cl4N24O4
• Molecular Weight: 1835.73 g/mol
• Exact Mass: 1832.55
• 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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[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
• InChI: InChI=1S/2C26H21ClN6O.C25H19ClN6O.C24H19ClN6O/c1-16-12-32(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;1-27-20(24(32)30(2)3)12-15-5-4-6-18(11-15)31-13-19(16-7-9-17(25)10-8-16)21-22(26)28-14-29-23(21)31/h3-11,14-16H,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);4-14H,2-3H3,(H2,26,28,29)/b22-11-;22-14-;21-13-;20-12-
• InChIKey: LIOOOPVCJTYFCH-IMHHFICPSA-N
• XLogP: 19.75
• TPSA: 325.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.73
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-N,N-dimethylprop-2-enamide;(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-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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one (CID 159361307) 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-N,N-dimethylprop-2-enamide;(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-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-N,N-dimethylprop-2-enamide;(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-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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one is [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[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.

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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is LIOOOPVCJTYFCH-IMHHFICPSA-N. The full InChI is InChI=1S/2C26H21ClN6O.C25H19ClN6O.C24H19ClN6O/c1-16-12-32(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;1-27-20(24(32)30(2)3)12-15-5-4-6-18(11-15)31-13-19(16-7-9-17(25)10-8-16)21-22(26)28-14-29-23(21)31/h3-11,14-16H,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);4-14H,2-3H3,(H2,26,28,29)/b22-11-;22-14-;21-13-;20-12-.

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-N,N-dimethylprop-2-enamide;(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-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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 1835.73 g/mol, XLogP of 19.75, 16 rotatable bonds, 4 hydrogen bond donors, and 20 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-N,N-dimethylprop-2-enamide;(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-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 159361307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).