6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one

C27H24ClN5OS — CID 11995342

IUPAC6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCN(Cc2ccc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3n2)CC1
InChIInChI=1S/C27H24ClN5OS/c1-31-10-12-32(13-11-31)16-21-7-4-19-14-22(8-9-23(19)30-21)33-17-29-24-15-25(35-26(24)27(33)34)18-2-5-20(28)6-3-18/h2-9,14-15,17H,10-13,16H2,1H3
InChIKeyYLNMKOAPZKIZAU-UHFFFAOYSA-N
MW502.04 g/mol
LogP5.06
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995342) has the molecular formula C27H24ClN5OS and a molecular weight of 502.04 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995342
Molecular FormulaC27H24ClN5OS
Molecular Weight502.04 g/mol
Exact Mass501.14
IUPAC Name6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCN(Cc2ccc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3n2)CC1
InChIInChI=1S/C27H24ClN5OS/c1-31-10-12-32(13-11-31)16-21-7-4-19-14-22(8-9-23(19)30-21)33-17-29-24-15-25(35-26(24)27(33)34)18-2-5-20(28)6-3-18/h2-9,14-15,17H,10-13,16H2,1H3
InChIKeyYLNMKOAPZKIZAU-UHFFFAOYSA-N
XLogP5.06
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995342) is 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is CN1CCN(Cc2ccc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3n2)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YLNMKOAPZKIZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5OS/c1-31-10-12-32(13-11-31)16-21-7-4-19-14-22(8-9-23(19)30-21)33-17-29-24-15-25(35-26(24)27(33)34)18-2-5-20(28)6-3-18/h2-9,14-15,17H,10-13,16H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 502.04 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[2-[(4-methylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).