tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C31H32ClN5O4 — CID 143680160

About tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 143680160) has the molecular formula C31H32ClN5O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 143680160
• Molecular Formula: C31H32ClN5O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.21
• IUPAC Name: tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CCC2NCc1cc(C(N)=O)nc2c(C(=O)Nc3ccccc3Cl)ccn12
• InChI: InChI=1S/C31H32ClN5O4/c1-17-19-11-12-24(21(19)10-9-20(17)30(40)41-31(2,3)4)34-16-18-15-26(27(33)38)35-28-22(13-14-37(18)28)29(39)36-25-8-6-5-7-23(25)32/h5-10,13-15,24,34H,11-12,16H2,1-4H3,(H2,33,38)(H,36,39)
• InChIKey: QWKHNFVSYWUTID-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 143680160) is tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CCC2NCc1cc(C(N)=O)nc2c(C(=O)Nc3ccccc3Cl)ccn12.

What is the InChIKey of tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is QWKHNFVSYWUTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O4/c1-17-19-11-12-24(21(19)10-9-20(17)30(40)41-31(2,3)4)34-16-18-15-26(27(33)38)35-28-22(13-14-37(18)28)29(39)36-25-8-6-5-7-23(25)32/h5-10,13-15,24,34H,11-12,16H2,1-4H3,(H2,33,38)(H,36,39).

What are the key properties of tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 574.08 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[2-carbamoyl-8-[(2-chlorophenyl)carbamoyl]pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143680160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).