4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C29H29Cl2N5O5 — CID 167416493

About 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 167416493) has the molecular formula C29H29Cl2N5O5 and a molecular weight of 598.49 g/mol. Its IUPAC name is 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 167416493
• Molecular Formula: C29H29Cl2N5O5
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.15
• IUPAC Name: 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(N[C@H]3CO[C@@H]4OCC[C@@H]43)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C29H29Cl2N5O5/c1-15-11-20-23(13-35(15)26(38)17-5-8-21(30)22(31)12-17)33-29(34-24-14-41-28-19(24)9-10-40-28)36(27(20)39)18-6-3-16(4-7-18)25(37)32-2/h3-8,12,15,19,24,28H,9-11,13-14H2,1-2H3,(H,32,37)(H,33,34)/t15-,19-,24+,28+/m1/s1
• InChIKey: CHOZMZKAWRYPFF-FQRLPHRRSA-N
• XLogP: 3.66
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 167416493) is 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(N[C@H]3CO[C@@H]4OCC[C@@H]43)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is CHOZMZKAWRYPFF-FQRLPHRRSA-N. The full InChI is InChI=1S/C29H29Cl2N5O5/c1-15-11-20-23(13-35(15)26(38)17-5-8-21(30)22(31)12-17)33-29(34-24-14-41-28-19(24)9-10-40-28)36(27(20)39)18-6-3-16(4-7-18)25(37)32-2/h3-8,12,15,19,24,28H,9-11,13-14H2,1-2H3,(H,32,37)(H,33,34)/t15-,19-,24+,28+/m1/s1.

What are the key properties of 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 598.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 167416493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).