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

C33H35F2N5O — CID 59490192

IUPAC(6R)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3[C@@H](c3ccc(F)c(F)c3)C4)cc2)CC1
InChIInChI=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-/m1/s1
InChIKeyVVAFEYHUJCIDLE-GDLZYMKVSA-N
MW555.67 g/mol
LogP5.66
Rot. Bonds9

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

(6R)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490192) has the molecular formula C33H35F2N5O and a molecular weight of 555.67 g/mol. Its IUPAC name is (6R)-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(6R)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490192
Molecular FormulaC33H35F2N5O
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name(6R)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3[C@@H](c3ccc(F)c(F)c3)C4)cc2)CC1
InChIInChI=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-/m1/s1
InChIKeyVVAFEYHUJCIDLE-GDLZYMKVSA-N
XLogP5.66
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-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 (6R)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490192) is (6R)-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 (6R)-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 (6R)-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 (6R)-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-GDLZYMKVSA-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-/m1/s1.
What are the key properties of (6R)-6-(3,4-difluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
(6R)-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 (6R)-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 59490192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).