tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide

C49H45Cl2F3N12O5 — CID 159612762

About tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide

tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 159612762) has the molecular formula C49H45Cl2F3N12O5 and a molecular weight of 1009.88 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 159612762
• Molecular Formula: C49H45Cl2F3N12O5
• Molecular Weight: 1009.88 g/mol
• Exact Mass: 1008.30
• IUPAC Name: tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=C(CCNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
• InChI: InChI=1S/C26H27ClN6O3.C23H18ClF3N6O2/c1-26(2,3)36-25(35)28-12-11-22(34)31-16-7-6-8-17(13-16)32-24-30-15-20(27)23(33-24)19-14-29-21-10-5-4-9-18(19)21;24-17-12-30-22(33-20(17)16-11-29-18-7-2-1-6-15(16)18)32-14-5-3-4-13(10-14)31-19(34)8-9-28-21(35)23(25,26)27/h4-10,13-15,29H,11-12H2,1-3H3,(H,28,35)(H,31,34)(H,30,32,33);1-7,10-12,29H,8-9H2,(H,28,35)(H,31,34)(H,30,32,33)
• InChIKey: MMXGLCMIJQKYNB-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 232.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1009.88
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?

The IUPAC name of tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 159612762) is tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide.

What is the SMILES notation for tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?

The canonical SMILES for tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=C(CCNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.

What is the InChIKey of tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?

The InChIKey is MMXGLCMIJQKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3.C23H18ClF3N6O2/c1-26(2,3)36-25(35)28-12-11-22(34)31-16-7-6-8-17(13-16)32-24-30-15-20(27)23(33-24)19-14-29-21-10-5-4-9-18(19)21;24-17-12-30-22(33-20(17)16-11-29-18-7-2-1-6-15(16)18)32-14-5-3-4-13(10-14)31-19(34)8-9-28-21(35)23(25,26)27/h4-10,13-15,29H,11-12H2,1-3H3,(H,28,35)(H,31,34)(H,30,32,33);1-7,10-12,29H,8-9H2,(H,28,35)(H,31,34)(H,30,32,33).

What are the key properties of tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?

tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 1009.88 g/mol, XLogP of 10.90, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 159612762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).