ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate

C29H31ClFN7O5 — CID 24860987

About ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate

ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate (PubChem CID 24860987) has the molecular formula C29H31ClFN7O5 and a molecular weight of 612.06 g/mol. Its IUPAC name is ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 24860987
• Molecular Formula: C29H31ClFN7O5
• Molecular Weight: 612.06 g/mol
• Exact Mass: 611.21
• IUPAC Name: ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(CC(=O)NCCN2CCOCC2)[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c1C
• InChI: InChI=1S/C29H31ClFN7O5/c1-3-43-29(41)24-16(2)21(36-22(24)14-23(39)32-6-7-38-8-10-42-11-9-38)13-18-25-26(33-15-34-27(25)37-28(18)40)35-17-4-5-20(31)19(30)12-17/h4-5,12-13,15,36H,3,6-11,14H2,1-2H3,(H,32,39)(H2,33,34,35,37,40)/b18-13-
• InChIKey: DCVFWRWCDDGBPJ-AQTBWJFISA-N
• XLogP: 3.31
• TPSA: 150.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.06
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate (CID 24860987) is ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(CC(=O)NCCN2CCOCC2)[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c1C.

What is the InChIKey of ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?

The InChIKey is DCVFWRWCDDGBPJ-AQTBWJFISA-N. The full InChI is InChI=1S/C29H31ClFN7O5/c1-3-43-29(41)24-16(2)21(36-22(24)14-23(39)32-6-7-38-8-10-42-11-9-38)13-18-25-26(33-15-34-27(25)37-28(18)40)35-17-4-5-20(31)19(30)12-17/h4-5,12-13,15,36H,3,6-11,14H2,1-2H3,(H,32,39)(H2,33,34,35,37,40)/b18-13-.

What are the key properties of ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?

ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 612.06 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 24860987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).