tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H32Cl2N6O3 — CID 164523662

About tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 164523662) has the molecular formula C27H32Cl2N6O3 and a molecular weight of 559.50 g/mol. Its IUPAC name is tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 164523662
• Molecular Formula: C27H32Cl2N6O3
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.19
• IUPAC Name: tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C27H32Cl2N6O3/c1-14(2)20-21(15(3)9-10-30-20)35-23-18(11-19(28)22(29)31-23)24(32-25(35)36)34-16-7-8-17(34)13-33(12-16)26(37)38-27(4,5)6/h9-11,14,16-17H,7-8,12-13H2,1-6H3
• InChIKey: SBBDUTVXFNQXMY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 164523662) is tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is SBBDUTVXFNQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O3/c1-14(2)20-21(15(3)9-10-30-20)35-23-18(11-19(28)22(29)31-23)24(32-25(35)36)34-16-7-8-17(34)13-33(12-16)26(37)38-27(4,5)6/h9-11,14,16-17H,7-8,12-13H2,1-6H3.

What are the key properties of tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 559.50 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 164523662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).