2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide

C33H35Cl2F3N8O3 — CID 140559847

About 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide

2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide (PubChem CID 140559847) has the molecular formula C33H35Cl2F3N8O3 and a molecular weight of 719.60 g/mol. Its IUPAC name is 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 140559847
• Molecular Formula: C33H35Cl2F3N8O3
• Molecular Weight: 719.60 g/mol
• Exact Mass: 718.22
• IUPAC Name: 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)ccc(-c2c(C(N)=O)cccc2C(F)(F)F)c1Cl
• InChI: InChI=1S/C33H35Cl2F3N8O3/c1-32(2,3)45-31(48)44-29-21(16-18-17-41-30(43-28(18)42-29)40-10-5-11-46-12-14-49-15-13-46)25-23(34)9-8-19(26(25)35)24-20(27(39)47)6-4-7-22(24)33(36,37)38/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,39,47)(H3,40,41,42,43,44,45,48)
• InChIKey: TUTDTHKEONSBFS-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 147.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.60
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide (CID 140559847) is 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)ccc(-c2c(C(N)=O)cccc2C(F)(F)F)c1Cl.

What is the InChIKey of 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is TUTDTHKEONSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2F3N8O3/c1-32(2,3)45-31(48)44-29-21(16-18-17-41-30(43-28(18)42-29)40-10-5-11-46-12-14-49-15-13-46)25-23(34)9-8-19(26(25)35)24-20(27(39)47)6-4-7-22(24)33(36,37)38/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,39,47)(H3,40,41,42,43,44,45,48).

What are the key properties of 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?

2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 719.60 g/mol, XLogP of 6.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 140559847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).