6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one

C31H39ClN6O6 — CID 118295757

About 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295757) has the molecular formula C31H39ClN6O6 and a molecular weight of 627.14 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295757
• Molecular Formula: C31H39ClN6O6
• Molecular Weight: 627.14 g/mol
• Exact Mass: 626.26
• IUPAC Name: 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(NCC4COC4)nc3n(CCOC3CCN(C(=O)/C=C/CN(C)C)C3)c2=O)c1
• InChI: InChI=1S/C31H39ClN6O6/c1-36(2)8-5-6-27(39)37-9-7-22(17-37)44-11-10-38-29-21(16-34-31(35-29)33-15-20-18-43-19-20)12-25(30(38)40)24-13-23(41-3)14-26(42-4)28(24)32/h5-6,12-14,16,20,22H,7-11,15,17-19H2,1-4H3,(H,33,34,35)/b6-5+
• InChIKey: OLJSTERHEMOWOH-AATRIKPKSA-N
• XLogP: 2.92
• TPSA: 120.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.14
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one (CID 118295757) is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(NCC4COC4)nc3n(CCOC3CCN(C(=O)/C=C/CN(C)C)C3)c2=O)c1.

What is the InChIKey of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OLJSTERHEMOWOH-AATRIKPKSA-N. The full InChI is InChI=1S/C31H39ClN6O6/c1-36(2)8-5-6-27(39)37-9-7-22(17-37)44-11-10-38-29-21(16-34-31(35-29)33-15-20-18-43-19-20)12-25(30(38)40)24-13-23(41-3)14-26(42-4)28(24)32/h5-6,12-14,16,20,22H,7-11,15,17-19H2,1-4H3,(H,33,34,35)/b6-5+.

What are the key properties of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 627.14 g/mol, XLogP of 2.92, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxyethyl]-2-(oxetan-3-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).