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

C31H35F3N8O4 — CID 175336048

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

2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate (PubChem CID 175336048) has the molecular formula C31H35F3N8O4 and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate
• PubChem CID: 175336048
• Molecular Formula: C31H35F3N8O4
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.27
• IUPAC Name: 2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(CC)NC(=O)OC(C)(C)CC
• InChI: InChI=1S/C31H35F3N8O4/c1-7-25(43)36-22-16-23(38-28-35-15-14-21(37-28)20-17-41(6)24-13-11-10-12-19(20)24)27(45-18-31(32,33)34)39-26(22)42(9-3)40-29(44)46-30(4,5)8-2/h7,10-17H,1,8-9,18H2,2-6H3,(H,36,43)(H,40,44)(H,35,37,38)
• InChIKey: KRILIBOGTLIUEY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
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 2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate?

The IUPAC name of 2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate (CID 175336048) is 2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate.

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

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

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

The InChIKey is KRILIBOGTLIUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O4/c1-7-25(43)36-22-16-23(38-28-35-15-14-21(37-28)20-17-41(6)24-13-11-10-12-19(20)24)27(45-18-31(32,33)34)39-26(22)42(9-3)40-29(44)46-30(4,5)8-2/h7,10-17H,1,8-9,18H2,2-6H3,(H,36,43)(H,40,44)(H,35,37,38).

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

2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate has a molecular weight of 640.67 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl N-[ethyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]carbamate is sourced from PubChem (CID 175336048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).