(E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide

C28H35N7O3S — CID 163247518

IUPAC(E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide
SMILESC/N=C/C(=C\N)S(=O)(=O)Nc1nc(Oc2ccc(C3CN(C)CCN3C)cc2)cc(-c2c(C)cccc2C)n1
InChIInChI=1S/C28H35N7O3S/c1-19-7-6-8-20(2)27(19)24-15-26(32-28(31-24)33-39(36,37)23(16-29)17-30-3)38-22-11-9-21(10-12-22)25-18-34(4)13-14-35(25)5/h6-12,15-17,25H,13-14,18,29H2,1-5H3,(H,31,32,33)/b23-16+,30-17+
InChIKeyYJNVIPIQNCKITK-FHTZNROYSA-N
MW549.70 g/mol
LogP3.71
Rot. Bonds8

About (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide

(E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide (PubChem CID 163247518) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide.

Molecular Properties

Compound Name(E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide
PubChem CID163247518
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name(E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide
SMILESC/N=C/C(=C\N)S(=O)(=O)Nc1nc(Oc2ccc(C3CN(C)CCN3C)cc2)cc(-c2c(C)cccc2C)n1
InChIInChI=1S/C28H35N7O3S/c1-19-7-6-8-20(2)27(19)24-15-26(32-28(31-24)33-39(36,37)23(16-29)17-30-3)38-22-11-9-21(10-12-22)25-18-34(4)13-14-35(25)5/h6-12,15-17,25H,13-14,18,29H2,1-5H3,(H,31,32,33)/b23-16+,30-17+
InChIKeyYJNVIPIQNCKITK-FHTZNROYSA-N
XLogP3.71
TPSA126.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
The IUPAC name of (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide (CID 163247518) is (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide.
What is the SMILES notation for (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
The canonical SMILES for (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide is C/N=C/C(=C\N)S(=O)(=O)Nc1nc(Oc2ccc(C3CN(C)CCN3C)cc2)cc(-c2c(C)cccc2C)n1.
What is the InChIKey of (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
The InChIKey is YJNVIPIQNCKITK-FHTZNROYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-19-7-6-8-20(2)27(19)24-15-26(32-28(31-24)33-39(36,37)23(16-29)17-30-3)38-22-11-9-21(10-12-22)25-18-34(4)13-14-35(25)5/h6-12,15-17,25H,13-14,18,29H2,1-5H3,(H,31,32,33)/b23-16+,30-17+.
What are the key properties of (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide?
(E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide has a molecular weight of 549.70 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide is sourced from PubChem (CID 163247518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).