4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

C26H25N7OS — CID 43902959

IUPAC4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2cccs2)Cc2nc(N3CCN(c4ncccn4)CC3)nc(Nc3ccccc3)c21
InChIInChI=1S/C26H25N7OS/c34-21-17-18(22-8-4-15-35-22)16-20-23(21)24(29-19-6-2-1-3-7-19)31-26(30-20)33-13-11-32(12-14-33)25-27-9-5-10-28-25/h1-10,15,18H,11-14,16-17H2,(H,29,30,31)
InChIKeyPYPHMEGFVKTNES-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.31
Rot. Bonds5

About 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43902959) has the molecular formula C26H25N7OS and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID43902959
Molecular FormulaC26H25N7OS
Molecular Weight483.60 g/mol
Exact Mass483.18
IUPAC Name4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2cccs2)Cc2nc(N3CCN(c4ncccn4)CC3)nc(Nc3ccccc3)c21
InChIInChI=1S/C26H25N7OS/c34-21-17-18(22-8-4-15-35-22)16-20-23(21)24(29-19-6-2-1-3-7-19)31-26(30-20)33-13-11-32(12-14-33)25-27-9-5-10-28-25/h1-10,15,18H,11-14,16-17H2,(H,29,30,31)
InChIKeyPYPHMEGFVKTNES-UHFFFAOYSA-N
XLogP4.31
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 43902951
(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29160218
4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 43902948
4-[(7S)-4-methyl-5-oxo-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 7601708
(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41285482
(7R)-4-anilino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29160215
7-methyl-4-(methylamino)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 17036467
(7R)-4-anilino-2-[4-(furan-2-carbonyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29160212
(7S)-4-(ethylamino)-7-(furan-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29160235
(7R)-4-(ethylamino)-7-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29160173
(7S)-4-(ethylamino)-2-(4-methylpiperazin-1-yl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 29160156
4-anilino-2-(2,3-dihydroindol-1-yl)-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 43902973

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (CID 43902959) is 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is O=C1CC(c2cccs2)Cc2nc(N3CCN(c4ncccn4)CC3)nc(Nc3ccccc3)c21.
What is the InChIKey of 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is PYPHMEGFVKTNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7OS/c34-21-17-18(22-8-4-15-35-22)16-20-23(21)24(29-19-6-2-1-3-7-19)31-26(30-20)33-13-11-32(12-14-33)25-27-9-5-10-28-25/h1-10,15,18H,11-14,16-17H2,(H,29,30,31).
What are the key properties of 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 483.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43902959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).