1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C29H24N6O3 — CID 166029145

About 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 166029145) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• PubChem CID: 166029145
• Molecular Formula: C29H24N6O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.19
• IUPAC Name: 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC=C(c2ccc3ncnc(Nc4ccc(Oc5ccc6ocnc6c5)c(C)c4)c3n2)CC1
• InChI: InChI=1S/C29H24N6O3/c1-3-27(36)35-12-10-19(11-13-35)22-6-7-23-28(34-22)29(31-16-30-23)33-20-4-8-25(18(2)14-20)38-21-5-9-26-24(15-21)32-17-37-26/h3-10,14-17H,1,11-13H2,2H3,(H,30,31,33)
• InChIKey: SLKGACKTQQICKJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 106.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 166029145) is 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(c2ccc3ncnc(Nc4ccc(Oc5ccc6ocnc6c5)c(C)c4)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The InChIKey is SLKGACKTQQICKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-3-27(36)35-12-10-19(11-13-35)22-6-7-23-28(34-22)29(31-16-30-23)33-20-4-8-25(18(2)14-20)38-21-5-9-26-24(15-21)32-17-37-26/h3-10,14-17H,1,11-13H2,2H3,(H,30,31,33).

What are the key properties of 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 504.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166029145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).