(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-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C92H79ClN20O5 — CID 158029352

About (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-phenoxyphenyl)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-phenoxyphenyl)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-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 158029352) has the molecular formula C92H79ClN20O5 and a molecular weight of 1580.23 g/mol. Its IUPAC name is (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-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (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-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
• PubChem CID: 158029352
• Molecular Formula: C92H79ClN20O5
• Molecular Weight: 1580.23 g/mol
• Exact Mass: 1578.62
• IUPAC Name: (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-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(C)C1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C33H29N7O2.C32H26N6O2.C27H24ClN7O/c1-35-29(33(41)39-17-15-38(2)16-18-39)20-23-7-6-8-25(19-23)40-21-28(30-31(34)36-22-37-32(30)40)24-11-13-27(14-12-24)42-26-9-4-3-5-10-26;1-21-17-37(18-21)32(39)28(34-2)16-22-7-6-8-24(15-22)38-19-27(29-30(33)35-20-36-31(29)38)23-11-13-26(14-12-23)40-25-9-4-3-5-10-25;1-30-23(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/h3-14,19-22H,15-18H2,2H3,(H2,34,36,37);3-16,19-21H,17-18H2,1H3,(H2,33,35,36);3-9,14-17H,10-13H2,2H3,(H2,29,31,32)/b29-20-;28-16-;23-15-
• InChIKey: FGZMACYLWROBGB-XVCUXTIMSA-N
• XLogP: 16.05
• TPSA: 269.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.23
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?

The IUPAC name of (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-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 158029352) is (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-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-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]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?

The canonical SMILES for (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-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(C)C1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)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]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?

The InChIKey is FGZMACYLWROBGB-XVCUXTIMSA-N. The full InChI is InChI=1S/C33H29N7O2.C32H26N6O2.C27H24ClN7O/c1-35-29(33(41)39-17-15-38(2)16-18-39)20-23-7-6-8-25(19-23)40-21-28(30-31(34)36-22-37-32(30)40)24-11-13-27(14-12-24)42-26-9-4-3-5-10-26;1-21-17-37(18-21)32(39)28(34-2)16-22-7-6-8-24(15-22)38-19-27(29-30(33)35-20-36-31(29)38)23-11-13-26(14-12-23)40-25-9-4-3-5-10-25;1-30-23(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/h3-14,19-22H,15-18H2,2H3,(H2,34,36,37);3-16,19-21H,17-18H2,1H3,(H2,33,35,36);3-9,14-17H,10-13H2,2H3,(H2,29,31,32)/b29-20-;28-16-;23-15-.

What are the key properties of (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-phenoxyphenyl)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-phenoxyphenyl)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-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 1580.23 g/mol, XLogP of 16.05, 16 rotatable bonds, 3 hydrogen bond donors, and 19 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]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)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-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 158029352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).