tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C30H31F2N5O3 — CID 59764198

About tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59764198) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 59764198
• Molecular Formula: C30H31F2N5O3
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2nccn12
• InChI: InChI=1S/C30H31F2N5O3/c1-17-20-8-10-25(22(20)7-6-21(17)28(39)40-30(2,3)4)34-16-19-14-26(36-29-33-11-12-37(19)29)27(38)35-15-18-5-9-23(31)24(32)13-18/h5-7,9,11-14,25,34H,8,10,15-16H2,1-4H3,(H,35,38)/t25-/m0/s1
• InChIKey: NCTKHYMFVMTCHT-VWLOTQADSA-N
• XLogP: 4.98
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59764198) is tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2nccn12.

What is the InChIKey of tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is NCTKHYMFVMTCHT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-17-20-8-10-25(22(20)7-6-21(17)28(39)40-30(2,3)4)34-16-19-14-26(36-29-33-11-12-37(19)29)27(38)35-15-18-5-9-23(31)24(32)13-18/h5-7,9,11-14,25,34H,8,10,15-16H2,1-4H3,(H,35,38)/t25-/m0/s1.

What are the key properties of tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59764198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).