N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide

C26H28ClN7OS — CID 162067148

IUPACN-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide
SMILESCCc1cccc(C(=O)Nc2ccc(Sc3nc(N=C(N)/C=C(/C)N)cc(N4CCC4)n3)cc2)c1Cl
InChIInChI=1S/C26H28ClN7OS/c1-3-17-6-4-7-20(24(17)27)25(35)30-18-8-10-19(11-9-18)36-26-32-22(31-21(29)14-16(2)28)15-23(33-26)34-12-5-13-34/h4,6-11,14-15H,3,5,12-13,28H2,1-2H3,(H,30,35)(H2,29,31,32,33)/b16-14-
InChIKeySDLUHQMIQRORDM-PEZBUJJGSA-N
MW522.08 g/mol
LogP5.16
Rot. Bonds8

About N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide

N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide (PubChem CID 162067148) has the molecular formula C26H28ClN7OS and a molecular weight of 522.08 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide
PubChem CID162067148
Molecular FormulaC26H28ClN7OS
Molecular Weight522.08 g/mol
Exact Mass521.18
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide
SMILESCCc1cccc(C(=O)Nc2ccc(Sc3nc(N=C(N)/C=C(/C)N)cc(N4CCC4)n3)cc2)c1Cl
InChIInChI=1S/C26H28ClN7OS/c1-3-17-6-4-7-20(24(17)27)25(35)30-18-8-10-19(11-9-18)36-26-32-22(31-21(29)14-16(2)28)15-23(33-26)34-12-5-13-34/h4,6-11,14-15H,3,5,12-13,28H2,1-2H3,(H,30,35)(H2,29,31,32,33)/b16-14-
InChIKeySDLUHQMIQRORDM-PEZBUJJGSA-N
XLogP5.16
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide 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 N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide (CID 162067148) is N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide is CCc1cccc(C(=O)Nc2ccc(Sc3nc(N=C(N)/C=C(/C)N)cc(N4CCC4)n3)cc2)c1Cl.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide?
The InChIKey is SDLUHQMIQRORDM-PEZBUJJGSA-N. The full InChI is InChI=1S/C26H28ClN7OS/c1-3-17-6-4-7-20(24(17)27)25(35)30-18-8-10-19(11-9-18)36-26-32-22(31-21(29)14-16(2)28)15-23(33-26)34-12-5-13-34/h4,6-11,14-15H,3,5,12-13,28H2,1-2H3,(H,30,35)(H2,29,31,32,33)/b16-14-.
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide?
N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide has a molecular weight of 522.08 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide is sourced from PubChem (CID 162067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).