cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C33H45N7O — CID 162429043

About cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 162429043) has the molecular formula C33H45N7O and a molecular weight of 555.77 g/mol. Its IUPAC name is cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 162429043
• Molecular Formula: C33H45N7O
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.37
• IUPAC Name: cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: C1CCCC1.CC.CCC(C)/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(NC)nc34)cc2C)ccc1C
• InChI: InChI=1S/C26H29N7O.C5H10.C2H6/c1-6-16(2)13-28-21-12-20(9-7-17(21)3)34-23-10-8-19(11-18(23)4)32-25-24-22(30-15-31-25)14-29-26(27-5)33-24;1-2-4-5-3-1;1-2/h7-16H,6H2,1-5H3,(H,27,29,33)(H,30,31,32);1-5H2;1-2H3/b28-13+
• InChIKey: HMCMHEYVTMJWOY-KBCXVBRBSA-N
• XLogP: 9.34
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 162429043) is cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is C1CCCC1.CC.CCC(C)/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(NC)nc34)cc2C)ccc1C.

What is the InChIKey of cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is HMCMHEYVTMJWOY-KBCXVBRBSA-N. The full InChI is InChI=1S/C26H29N7O.C5H10.C2H6/c1-6-16(2)13-28-21-12-20(9-7-17(21)3)34-23-10-8-19(11-18(23)4)32-25-24-22(30-15-31-25)14-29-26(27-5)33-24;1-2-4-5-3-1;1-2/h7-16H,6H2,1-5H3,(H,27,29,33)(H,30,31,32);1-5H2;1-2H3/b28-13+;;.

What are the key properties of cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 555.77 g/mol, XLogP of 9.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 162429043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).