tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane

C52H55Cl2N11O6 — CID 161136488

About tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane

tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane (PubChem CID 161136488) has the molecular formula C52H55Cl2N11O6 and a molecular weight of 1000.99 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane
• PubChem CID: 161136488
• Molecular Formula: C52H55Cl2N11O6
• Molecular Weight: 1000.99 g/mol
• Exact Mass: 999.37
• IUPAC Name: tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane
• SMILES: C.CC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.CC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)c1
• InChI: InChI=1S/C26H26ClN5O3.C25H25ClN6O3.CH4/c1-26(2,3)35-25(34)29-15-22(33)30-17-8-6-9-18(13-17)31-24-28-14-21(27)23(32-24)20-12-11-16-7-4-5-10-19(16)20;1-25(2,3)35-24(34)29-14-21(33)30-15-7-6-8-16(11-15)31-23-28-13-19(26)22(32-23)18-12-27-20-10-5-4-9-17(18)20;/h4-10,12-14H,11,15H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);4-13,27H,14H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);1H4
• InChIKey: UMWGKMLPYNZMOW-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 226.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1000.99
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane?

The IUPAC name of tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane (CID 161136488) is tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane.

What is the SMILES notation for tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane?

The canonical SMILES for tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane is C.CC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.CC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane?

The InChIKey is UMWGKMLPYNZMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3.C25H25ClN6O3.CH4/c1-26(2,3)35-25(34)29-15-22(33)30-17-8-6-9-18(13-17)31-24-28-14-21(27)23(32-24)20-12-11-16-7-4-5-10-19(16)20;1-25(2,3)35-24(34)29-14-21(33)30-15-7-6-8-16(11-15)31-23-28-13-19(26)22(32-23)18-12-27-20-10-5-4-9-17(18)20;/h4-10,12-14H,11,15H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);4-13,27H,14H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);1H4.

What are the key properties of tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane?

tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane has a molecular weight of 1000.99 g/mol, XLogP of 11.45, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane is sourced from PubChem (CID 161136488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).