4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one

C33H33N5O2S — CID 58567707

IUPAC4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one
SMILESCc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cccs2)n1C
InChIInChI=1S/C33H33N5O2S/c1-23-32(33(40)38(37(23)4)22-28-9-7-17-41-28)30(39)10-6-5-8-24-15-16-29-27(18-24)20-34-31(35-29)19-25-11-13-26(14-12-25)21-36(2)3/h7,9,11-18,20H,6,10,19,21-22H2,1-4H3
InChIKeyGVIDJPXICIKFRH-UHFFFAOYSA-N
MW563.73 g/mol
LogP5.22
Rot. Bonds9

About 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one

4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one (PubChem CID 58567707) has the molecular formula C33H33N5O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one
PubChem CID58567707
Molecular FormulaC33H33N5O2S
Molecular Weight563.73 g/mol
Exact Mass563.24
IUPAC Name4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one
SMILESCc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cccs2)n1C
InChIInChI=1S/C33H33N5O2S/c1-23-32(33(40)38(37(23)4)22-28-9-7-17-41-28)30(39)10-6-5-8-24-15-16-29-27(18-24)20-34-31(35-29)19-25-11-13-26(14-12-25)21-36(2)3/h7,9,11-18,20H,6,10,19,21-22H2,1-4H3
InChIKeyGVIDJPXICIKFRH-UHFFFAOYSA-N
XLogP5.22
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567496
methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
CID 58567642
5-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-enoyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 58567533
N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide
CID 67185689
6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 58567780
3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one
CID 58567636
5-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17489940
3-(3-chlorophenyl)-N-methyl-N-(2-thiophen-2-ylethyl)prop-2-ynamide
CID 68941168
2-(2-thiophen-2-ylethyl)quinazoline
CID 172682784
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 30327522
3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79699231
4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79698643

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one?
The IUPAC name of 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one (CID 58567707) is 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one.
What is the SMILES notation for 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one?
The canonical SMILES for 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cccs2)n1C.
What is the InChIKey of 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one?
The InChIKey is GVIDJPXICIKFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S/c1-23-32(33(40)38(37(23)4)22-28-9-7-17-41-28)30(39)10-6-5-8-24-15-16-29-27(18-24)20-34-31(35-29)19-25-11-13-26(14-12-25)21-36(2)3/h7,9,11-18,20H,6,10,19,21-22H2,1-4H3.
What are the key properties of 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one?
4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one has a molecular weight of 563.73 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one is sourced from PubChem (CID 58567707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).