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

C32H37ClFN7O4 — CID 143553291

About ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate (PubChem CID 143553291) has the molecular formula C32H37ClFN7O4 and a molecular weight of 638.14 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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 143553291
• Molecular Formula: C32H37ClFN7O4
• Molecular Weight: 638.14 g/mol
• Exact Mass: 637.26
• 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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(CC(=O)NCCCN2CCCC[C@H]2C)[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c1C
• InChI: InChI=1S/C32H37ClFN7O4/c1-4-45-32(44)27-19(3)24(39-25(27)16-26(42)35-11-7-13-41-12-6-5-8-18(41)2)15-21-28-29(36-17-37-30(28)40-31(21)43)38-20-9-10-23(34)22(33)14-20/h9-10,14-15,17-18,39H,4-8,11-13,16H2,1-3H3,(H,35,42)(H2,36,37,38,40,43)/b21-15-/t18-/m1/s1
• InChIKey: JMZSKXSWBOULEV-AFDUHFSSSA-N
• XLogP: 5.24
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate (CID 143553291) is ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(CC(=O)NCCCN2CCCC[C@H]2C)[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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?

The InChIKey is JMZSKXSWBOULEV-AFDUHFSSSA-N. The full InChI is InChI=1S/C32H37ClFN7O4/c1-4-45-32(44)27-19(3)24(39-25(27)16-26(42)35-11-7-13-41-12-6-5-8-18(41)2)15-21-28-29(36-17-37-30(28)40-31(21)43)38-20-9-10-23(34)22(33)14-20/h9-10,14-15,17-18,39H,4-8,11-13,16H2,1-3H3,(H,35,42)(H2,36,37,38,40,43)/b21-15-/t18-/m1/s1.

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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 638.14 g/mol, XLogP of 5.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 143553291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).