7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C29H36ClN5O2 — CID 167317743

About 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167317743) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167317743
• Molecular Formula: C29H36ClN5O2
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.26
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCNC(C)(C)C3)n1)COC(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C29H36ClN5O2/c1-29(2)18-35(14-12-31-29)27-22-17-36-25(21-10-4-7-19-8-5-11-23(30)26(19)21)15-24(22)32-28(33-27)37-16-20-9-6-13-34(20)3/h4-5,7-8,10-11,20,25,31H,6,9,12-18H2,1-3H3/t20-,25?/m0/s1
• InChIKey: OLWYCKHCVQFDLZ-JINQPTGOSA-N
• XLogP: 4.76
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167317743) is 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is CN1CCC[C@H]1COc1nc2c(c(N3CCNC(C)(C)C3)n1)COC(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is OLWYCKHCVQFDLZ-JINQPTGOSA-N. The full InChI is InChI=1S/C29H36ClN5O2/c1-29(2)18-35(14-12-31-29)27-22-17-36-25(21-10-4-7-19-8-5-11-23(30)26(19)21)15-24(22)32-28(33-27)37-16-20-9-6-13-34(20)3/h4-5,7-8,10-11,20,25,31H,6,9,12-18H2,1-3H3/t20-,25?/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 522.09 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-(3,3-dimethylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167317743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).