tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H42F2N6O3 — CID 155678982

About tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155678982) has the molecular formula C30H42F2N6O3 and a molecular weight of 572.70 g/mol. Its IUPAC name is tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 155678982
• Molecular Formula: C30H42F2N6O3
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.33
• IUPAC Name: tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC(F)F)nc3c2CCN(Cc2ccccc2)C3)CC1
• InChI: InChI=1S/C30H42F2N6O3/c1-30(2,3)41-29(39)37-16-14-36(15-17-37)27-24-11-13-35(18-22-8-5-4-6-9-22)19-25(24)33-28(34-27)40-21-23-10-7-12-38(23)20-26(31)32/h4-6,8-9,23,26H,7,10-21H2,1-3H3/t23-/m0/s1
• InChIKey: JFHIXWKFHQYAEQ-QHCPKHFHSA-N
• XLogP: 4.20
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155678982) is tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC(F)F)nc3c2CCN(Cc2ccccc2)C3)CC1.

What is the InChIKey of tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is JFHIXWKFHQYAEQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H42F2N6O3/c1-30(2,3)41-29(39)37-16-14-36(15-17-37)27-24-11-13-35(18-22-8-5-4-6-9-22)19-25(24)33-28(34-27)40-21-23-10-7-12-38(23)20-26(31)32/h4-6,8-9,23,26H,7,10-21H2,1-3H3/t23-/m0/s1.

What are the key properties of tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 572.70 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-benzyl-2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155678982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).