1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C34H41N9O2 — CID 177363776

About 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177363776) has the molecular formula C34H41N9O2 and a molecular weight of 607.76 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177363776
• Molecular Formula: C34H41N9O2
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.34
• IUPAC Name: 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N2CC(N3CC4(CCN(c5ccc(Nc6ncc7c(n6)CNCC7)cc5)CC4)C3)C2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C34H41N9O2/c1-23-16-27(6-7-30(23)43-13-9-31(44)39-33(43)45)41-19-28(20-41)42-21-34(22-42)10-14-40(15-11-34)26-4-2-25(3-5-26)37-32-36-17-24-8-12-35-18-29(24)38-32/h2-7,16-17,28,35H,8-15,18-22H2,1H3,(H,36,37,38)(H,39,44,45)
• InChIKey: CBLSOSCHIJFJEL-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 108.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177363776) is 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1cc(N2CC(N3CC4(CCN(c5ccc(Nc6ncc7c(n6)CNCC7)cc5)CC4)C3)C2)ccc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is CBLSOSCHIJFJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O2/c1-23-16-27(6-7-30(23)43-13-9-31(44)39-33(43)45)41-19-28(20-41)42-21-34(22-42)10-14-40(15-11-34)26-4-2-25(3-5-26)37-32-36-17-24-8-12-35-18-29(24)38-32/h2-7,16-17,28,35H,8-15,18-22H2,1H3,(H,36,37,38)(H,39,44,45).

What are the key properties of 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 607.76 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[3-[7-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177363776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).