N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine

C23H28N6O3S — CID 41081856

IUPACN-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C\c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)n1
InChIInChI=1S/C23H28N6O3S/c1-16-12-17(2)26-23(25-16)27-24-15-20-13-18(3)29(19(20)4)21-6-5-7-22(14-21)33(30,31)28-8-10-32-11-9-28/h5-7,12-15H,8-11H2,1-4H3,(H,25,26,27)/b24-15-
InChIKeyPAKHDDGPYGBIRT-IWIPYMOSSA-N
MW468.58 g/mol
LogP2.97
Rot. Bonds6

About N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine

N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine (PubChem CID 41081856) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
PubChem CID41081856
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C\c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)n1
InChIInChI=1S/C23H28N6O3S/c1-16-12-17(2)26-23(25-16)27-24-15-20-13-18(3)29(19(20)4)21-6-5-7-22(14-21)33(30,31)28-8-10-32-11-9-28/h5-7,12-15H,8-11H2,1-4H3,(H,25,26,27)/b24-15-
InChIKeyPAKHDDGPYGBIRT-IWIPYMOSSA-N
XLogP2.97
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 2318101
1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 16556177
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2331780
N-[(4-methylphenyl)methylideneamino]-4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 4701516
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-phenylmethanimine
CID 23969025
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
CID 6035735
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] but-2-enoate
CID 4203652
2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
CID 2325893
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate
CID 5030997
2-(2,6-dimethylmorpholin-4-yl)-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 43013459
1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 167781824
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 16521471

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine (CID 41081856) is N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(N/N=C\c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)n1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is PAKHDDGPYGBIRT-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-16-12-17(2)26-23(25-16)27-24-15-20-13-18(3)29(19(20)4)21-6-5-7-22(14-21)33(30,31)28-8-10-32-11-9-28/h5-7,12-15H,8-11H2,1-4H3,(H,25,26,27)/b24-15-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 468.58 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 41081856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).