2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde

C52H61Cl7N20O6 — CID 158693899

About 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde

2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde (PubChem CID 158693899) has the molecular formula C52H61Cl7N20O6 and a molecular weight of 1310.36 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde
• PubChem CID: 158693899
• Molecular Formula: C52H61Cl7N20O6
• Molecular Weight: 1310.36 g/mol
• Exact Mass: 1306.29
• IUPAC Name: 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde
• SMILES: CCCCO.CCOC(=O)Cc1c(Cl)nc(N)nc1Cl.CCn1cc(Cl)c(CN)n1.CCn1cc(Cl)c(CN2C(=O)/C(=C\c3ccc[nH]3)c3c(Cl)nc(N)nc32)n1.CCn1cc(Cl)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)n1.O=Cc1ccc[nH]1
• InChI: InChI=1S/C17H15Cl2N7O.C12H12Cl2N6O.C8H9Cl2N3O2.C6H10ClN3.C5H5NO.C4H10O/c1-2-25-7-11(18)12(24-25)8-26-15-13(14(19)22-17(20)23-15)10(16(26)27)6-9-4-3-5-21-9;1-2-19-4-7(13)8(18-19)5-20-9(21)3-6-10(14)16-12(15)17-11(6)20;1-2-15-5(14)3-4-6(9)12-8(11)13-7(4)10;1-2-10-4-5(7)6(3-8)9-10;7-4-5-2-1-3-6-5;1-2-3-4-5/h3-7,21H,2,8H2,1H3,(H2,20,22,23);4H,2-3,5H2,1H3,(H2,15,16,17);2-3H2,1H3,(H2,11,12,13);4H,2-3,8H2,1H3;1-4,6H;5H,2-4H2,1H3/b10-6-
• InChIKey: IGRRRCSFGHFLFJ-UCPHPRKSSA-N
• XLogP: 8.76
• TPSA: 370.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.36
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The IUPAC name of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde (CID 158693899) is 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde.

What is the SMILES notation for 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The canonical SMILES for 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde is CCCCO.CCOC(=O)Cc1c(Cl)nc(N)nc1Cl.CCn1cc(Cl)c(CN)n1.CCn1cc(Cl)c(CN2C(=O)/C(=C\c3ccc[nH]3)c3c(Cl)nc(N)nc32)n1.CCn1cc(Cl)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)n1.O=Cc1ccc[nH]1.

What is the InChIKey of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The InChIKey is IGRRRCSFGHFLFJ-UCPHPRKSSA-N. The full InChI is InChI=1S/C17H15Cl2N7O.C12H12Cl2N6O.C8H9Cl2N3O2.C6H10ClN3.C5H5NO.C4H10O/c1-2-25-7-11(18)12(24-25)8-26-15-13(14(19)22-17(20)23-15)10(16(26)27)6-9-4-3-5-21-9;1-2-19-4-7(13)8(18-19)5-20-9(21)3-6-10(14)16-12(15)17-11(6)20;1-2-15-5(14)3-4-6(9)12-8(11)13-7(4)10;1-2-10-4-5(7)6(3-8)9-10;7-4-5-2-1-3-6-5;1-2-3-4-5/h3-7,21H,2,8H2,1H3,(H2,20,22,23);4H,2-3,5H2,1H3,(H2,15,16,17);2-3H2,1H3,(H2,11,12,13);4H,2-3,8H2,1H3;1-4,6H;5H,2-4H2,1H3/b10-6-;;;;;.

What are the key properties of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde has a molecular weight of 1310.36 g/mol, XLogP of 8.76, 15 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;(4-chloro-1-ethylpyrazol-3-yl)methanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 158693899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).