carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine

C34H38ClF2N5O5 — CID 176973170

About carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine

carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine (PubChem CID 176973170) has the molecular formula C34H38ClF2N5O5 and a molecular weight of 670.16 g/mol. Its IUPAC name is carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine.

Molecular Properties

• Compound Name: carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine
• PubChem CID: 176973170
• Molecular Formula: C34H38ClF2N5O5
• Molecular Weight: 670.16 g/mol
• Exact Mass: 669.25
• IUPAC Name: carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine
• SMILES: CNc1ccc(F)c(-c2ccc3nc(NC4CCN(CCOC)CC4)ncc3c2)c1F.Cc1cc(Cl)cc2c1CCC2(O)O.O=C=O
• InChI: InChI=1S/C23H27F2N5O.C10H11ClO2.CO2/c1-26-20-6-4-18(24)21(22(20)25)15-3-5-19-16(13-15)14-27-23(29-19)28-17-7-9-30(10-8-17)11-12-31-2;1-6-4-7(11)5-9-8(6)2-3-10(9,12)13;2-1-3/h3-6,13-14,17,26H,7-12H2,1-2H3,(H,27,28,29);4-5,12-13H,2-3H2,1H3
• InChIKey: GDEBJYWKURKKHJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 136.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.16
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine?

The IUPAC name of carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine (CID 176973170) is carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine.

What is the SMILES notation for carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine?

The canonical SMILES for carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine is CNc1ccc(F)c(-c2ccc3nc(NC4CCN(CCOC)CC4)ncc3c2)c1F.Cc1cc(Cl)cc2c1CCC2(O)O.O=C=O.

What is the InChIKey of carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine?

The InChIKey is GDEBJYWKURKKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O.C10H11ClO2.CO2/c1-26-20-6-4-18(24)21(22(20)25)15-3-5-19-16(13-15)14-27-23(29-19)28-17-7-9-30(10-8-17)11-12-31-2;1-6-4-7(11)5-9-8(6)2-3-10(9,12)13;2-1-3/h3-6,13-14,17,26H,7-12H2,1-2H3,(H,27,28,29);4-5,12-13H,2-3H2,1H3;.

What are the key properties of carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine?

carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine has a molecular weight of 670.16 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine is sourced from PubChem (CID 176973170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).