4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide

C33H34FN9O3 — CID 67517651

About 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 67517651) has the molecular formula C33H34FN9O3 and a molecular weight of 623.69 g/mol. Its IUPAC name is 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 67517651
• Molecular Formula: C33H34FN9O3
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.28
• IUPAC Name: 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: CC1CN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)c(F)c3)nc3cc(-c4cnn(C)c4)cnc23)CC(C)O1
• InChI: InChI=1S/C33H34FN9O3/c1-19-16-43(17-20(2)46-19)31-29-28(13-23(14-35-29)24-15-36-42(5)18-24)38-30(40-31)22-8-11-27(26(34)12-22)39-33(45)37-25-9-6-21(7-10-25)32(44)41(3)4/h6-15,18-20H,16-17H2,1-5H3,(H2,37,39,45)
• InChIKey: VWBHIGVXQRQGHZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 67517651) is 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide is CC1CN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)c(F)c3)nc3cc(-c4cnn(C)c4)cnc23)CC(C)O1.

What is the InChIKey of 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is VWBHIGVXQRQGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O3/c1-19-16-43(17-20(2)46-19)31-29-28(13-23(14-35-29)24-15-36-42(5)18-24)38-30(40-31)22-8-11-27(26(34)12-22)39-33(45)37-25-9-6-21(7-10-25)32(44)41(3)4/h6-15,18-20H,16-17H2,1-5H3,(H2,37,39,45).

What are the key properties of 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 623.69 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(2,6-dimethylmorpholin-4-yl)-7-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 67517651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).