(6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C33H35F2N5O — CID 59489577

About (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

(6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59489577) has the molecular formula C33H35F2N5O and a molecular weight of 555.67 g/mol. Its IUPAC name is (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 59489577
• Molecular Formula: C33H35F2N5O
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.28
• IUPAC Name: (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: COCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccc(F)c(F)c3)C4)cc2)CC1
• InChI: InChI=1S/C33H35F2N5O/c1-41-19-18-40-16-14-39(15-17-40)13-12-23-6-9-26(10-7-23)37-33-36-22-25-20-29(24-8-11-30(34)31(35)21-24)27-4-2-3-5-28(27)32(25)38-33/h2-11,21-22,29H,12-20H2,1H3,(H,36,37,38)/t29-/m0/s1
• InChIKey: VVAFEYHUJCIDLE-LJAQVGFWSA-N
• XLogP: 5.66
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59489577) is (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccc(F)c(F)c3)C4)cc2)CC1.

What is the InChIKey of (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is VVAFEYHUJCIDLE-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35F2N5O/c1-41-19-18-40-16-14-39(15-17-40)13-12-23-6-9-26(10-7-23)37-33-36-22-25-20-29(24-8-11-30(34)31(35)21-24)27-4-2-3-5-28(27)32(25)38-33/h2-11,21-22,29H,12-20H2,1H3,(H,36,37,38)/t29-/m0/s1.

What are the key properties of (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

(6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 555.67 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59489577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).