N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide

C24H24ClN7O2S — CID 90799744

IUPACN-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide
SMILESNC(CC(N)C=O)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C24H24ClN7O2S/c25-19-5-2-1-4-18(19)23(34)28-16-6-8-17(9-7-16)35-24-30-21(29-20(27)12-15(26)14-33)13-22(31-24)32-10-3-11-32/h1-2,4-9,13-15H,3,10-12,26H2,(H,28,34)(H2,27,29,30,31)
InChIKeyVFBVTJZGQHKMPI-UHFFFAOYSA-N
MW510.02 g/mol
LogP3.65
Rot. Bonds9

About N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide

N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide (PubChem CID 90799744) has the molecular formula C24H24ClN7O2S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide
PubChem CID90799744
Molecular FormulaC24H24ClN7O2S
Molecular Weight510.02 g/mol
Exact Mass509.14
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide
SMILESNC(CC(N)C=O)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C24H24ClN7O2S/c25-19-5-2-1-4-18(19)23(34)28-16-6-8-17(9-7-16)35-24-30-21(29-20(27)12-15(26)14-33)13-22(31-24)32-10-3-11-32/h1-2,4-9,13-15H,3,10-12,26H2,(H,28,34)(H2,27,29,30,31)
InChIKeyVFBVTJZGQHKMPI-UHFFFAOYSA-N
XLogP3.65
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
CID 173497636
N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
CID 91132401
N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide
CID 162067148
N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide
CID 152772239
2-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 30257491
N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 171924204
2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide
CID 173497639
N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide
CID 59420737
N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
CID 173497658
N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 123251970
N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 158698095
N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 59352925

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide (CID 90799744) is N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide is NC(CC(N)C=O)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide?
The InChIKey is VFBVTJZGQHKMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2S/c25-19-5-2-1-4-18(19)23(34)28-16-6-8-17(9-7-16)35-24-30-21(29-20(27)12-15(26)14-33)13-22(31-24)32-10-3-11-32/h1-2,4-9,13-15H,3,10-12,26H2,(H,28,34)(H2,27,29,30,31).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide?
N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide has a molecular weight of 510.02 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(1,3-diamino-4-oxobutylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide is sourced from PubChem (CID 90799744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).