1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine

C29H38N8O2 — CID 170324306

About 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine

1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine (PubChem CID 170324306) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
• PubChem CID: 170324306
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
• SMILES: Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)NCCO4)CC3)ccc1N(C)CCN1CCOCC1
• InChI: InChI=1S/C29H38N8O2/c1-20-16-23(4-5-25(20)35(3)9-10-36-11-14-38-15-12-36)33-29-32-17-22-6-8-37(19-24(22)34-29)26-18-31-28-27(21(26)2)30-7-13-39-28/h4-5,16-18,30H,6-15,19H2,1-3H3,(H,32,33,34)
• InChIKey: GYEOEFHXBVHDMA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 90.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

The IUPAC name of 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine (CID 170324306) is 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

The canonical SMILES for 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine is Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)NCCO4)CC3)ccc1N(C)CCN1CCOCC1.

What is the InChIKey of 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

The InChIKey is GYEOEFHXBVHDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-20-16-23(4-5-25(20)35(3)9-10-36-11-14-38-15-12-36)33-29-32-17-22-6-8-37(19-24(22)34-29)26-18-31-28-27(21(26)2)30-7-13-39-28/h4-5,16-18,30H,6-15,19H2,1-3H3,(H,32,33,34).

What are the key properties of 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine has a molecular weight of 530.68 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,2-dimethyl-4-N-[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 170324306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).