tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C35H41ClN6O4 — CID 163256381

About tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 163256381) has the molecular formula C35H41ClN6O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 163256381
• Molecular Formula: C35H41ClN6O4
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.29
• IUPAC Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CN(C)CC1(COc2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)n2)COC(c2cccc4c2C(Cl)=C=C=C4)C3)CC1
• InChI: InChI=1S/C35H41ClN6O4/c1-34(2,3)46-33(43)42-17-16-41(19-24(42)12-15-37)31-26-20-44-29(25-10-6-8-23-9-7-11-27(36)30(23)25)18-28(26)38-32(39-31)45-22-35(13-14-35)21-40(4)5/h6,8-10,24,29H,12-14,16-22H2,1-5H3/t24-,29?/m0/s1
• InChIKey: QPDJRDZHSBPSMU-CTLOQAHHSA-N
• XLogP: 5.71
• TPSA: 104.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 163256381) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN(C)CC1(COc2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)n2)COC(c2cccc4c2C(Cl)=C=C=C4)C3)CC1.

What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is QPDJRDZHSBPSMU-CTLOQAHHSA-N. The full InChI is InChI=1S/C35H41ClN6O4/c1-34(2,3)46-33(43)42-17-16-41(19-24(42)12-15-37)31-26-20-44-29(25-10-6-8-23-9-7-11-27(36)30(23)25)18-28(26)38-32(39-31)45-22-35(13-14-35)21-40(4)5/h6,8-10,24,29H,12-14,16-22H2,1-5H3/t24-,29?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 645.20 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 163256381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).