N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide

C30H28ClN7O2S — CID 91132401

IUPACN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
SMILES[H]/N=C(\C)CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3Cl)cc2)n1
InChIInChI=1S/C30H28ClN7O2S/c1-19(32)16-26(33)35-27-18-28(38-14-5-15-38)37-30(36-27)41-23-11-8-20(9-12-23)34-29(39)24-13-10-22(17-25(24)31)40-21-6-3-2-4-7-21/h2-4,6-13,17-18,32H,5,14-16H2,1H3,(H,34,39)(H2,33,35,36,37)/b32-19+
InChIKeyMDGAARVLWVIVNQ-BIZUNTBRSA-N
MW586.12 g/mol
LogP6.95
Rot. Bonds10

About N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide

N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide (PubChem CID 91132401) has the molecular formula C30H28ClN7O2S and a molecular weight of 586.12 g/mol. Its IUPAC name is N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
PubChem CID91132401
Molecular FormulaC30H28ClN7O2S
Molecular Weight586.12 g/mol
Exact Mass585.17
IUPAC NameN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
SMILES[H]/N=C(\C)CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3Cl)cc2)n1
InChIInChI=1S/C30H28ClN7O2S/c1-19(32)16-26(33)35-27-18-28(38-14-5-15-38)37-30(36-27)41-23-11-8-20(9-12-23)34-29(39)24-13-10-22(17-25(24)31)40-21-6-3-2-4-7-21/h2-4,6-13,17-18,32H,5,14-16H2,1H3,(H,34,39)(H2,33,35,36,37)/b32-19+
InChIKeyMDGAARVLWVIVNQ-BIZUNTBRSA-N
XLogP6.95
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.12
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide?
The IUPAC name of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide (CID 91132401) is N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide.
What is the SMILES notation for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide?
The canonical SMILES for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide is [H]/N=C(\C)CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3Cl)cc2)n1.
What is the InChIKey of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide?
The InChIKey is MDGAARVLWVIVNQ-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H28ClN7O2S/c1-19(32)16-26(33)35-27-18-28(38-14-5-15-38)37-30(36-27)41-23-11-8-20(9-12-23)34-29(39)24-13-10-22(17-25(24)31)40-21-6-3-2-4-7-21/h2-4,6-13,17-18,32H,5,14-16H2,1H3,(H,34,39)(H2,33,35,36,37)/b32-19+.
What are the key properties of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide?
N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide has a molecular weight of 586.12 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide is sourced from PubChem (CID 91132401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).