tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate

C31H35F3N8O4 — CID 175005079

About tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate

tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate (PubChem CID 175005079) has the molecular formula C31H35F3N8O4 and a molecular weight of 640.67 g/mol. Its IUPAC name is tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate
• PubChem CID: 175005079
• Molecular Formula: C31H35F3N8O4
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.27
• IUPAC Name: tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(CC)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H35F3N8O4/c1-8-25(43)36-22-16-23(38-28-35-15-14-21(37-28)20-17-40(6)24-13-11-10-12-19(20)24)27(45-18-31(32,33)34)39-26(22)42(9-2)41(7)29(44)46-30(3,4)5/h8,10-17H,1,9,18H2,2-7H3,(H,36,43)(H,35,37,38)
• InChIKey: BFRCYAOCNGJTNN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate (CID 175005079) is tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(CC)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate?

The InChIKey is BFRCYAOCNGJTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O4/c1-8-25(43)36-22-16-23(38-28-35-15-14-21(37-28)20-17-40(6)24-13-11-10-12-19(20)24)27(45-18-31(32,33)34)39-26(22)42(9-2)41(7)29(44)46-30(3,4)5/h8,10-17H,1,9,18H2,2-7H3,(H,36,43)(H,35,37,38).

What are the key properties of tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate?

tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate has a molecular weight of 640.67 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]-N-methylcarbamate is sourced from PubChem (CID 175005079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).