1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide

C31H39N7O4S — CID 163247173

IUPAC1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
SMILESCC(C)CCCOc1cccc(-c2cc(Oc3ccc(N4CCN(C)CC4)cc3)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1
InChIInChI=1S/C31H39N7O4S/c1-23(2)7-6-18-41-27-9-5-8-24(19-27)29-20-30(34-31(33-29)35-43(39,40)28-21-32-37(4)22-28)42-26-12-10-25(11-13-26)38-16-14-36(3)15-17-38/h5,8-13,19-23H,6-7,14-18H2,1-4H3,(H,33,34,35)
InChIKeyMQQKVSHAENMKNW-UHFFFAOYSA-N
MW605.77 g/mol
LogP5.04
Rot. Bonds12

About 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide

1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 163247173) has the molecular formula C31H39N7O4S and a molecular weight of 605.77 g/mol. Its IUPAC name is 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
PubChem CID163247173
Molecular FormulaC31H39N7O4S
Molecular Weight605.77 g/mol
Exact Mass605.28
IUPAC Name1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
SMILESCC(C)CCCOc1cccc(-c2cc(Oc3ccc(N4CCN(C)CC4)cc3)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1
InChIInChI=1S/C31H39N7O4S/c1-23(2)7-6-18-41-27-9-5-8-24(19-27)29-20-30(34-31(33-29)35-43(39,40)28-21-32-37(4)22-28)42-26-12-10-25(11-13-26)38-16-14-36(3)15-17-38/h5,8-13,19-23H,6-7,14-18H2,1-4H3,(H,33,34,35)
InChIKeyMQQKVSHAENMKNW-UHFFFAOYSA-N
XLogP5.04
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 170392918
1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247355
N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394535
N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247498
N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247179
N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170413061
N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248104
N-[4-(2,6-dimethylphenyl)-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248130
N-[4-(2,6-dimethylphenyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394170
N-[4-[4-[2-(dimethylamino)ethyl]phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247164
N-[4-methoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393410
N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247566

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 163247173) is 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide is CC(C)CCCOc1cccc(-c2cc(Oc3ccc(N4CCN(C)CC4)cc3)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1.
What is the InChIKey of 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
The InChIKey is MQQKVSHAENMKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4S/c1-23(2)7-6-18-41-27-9-5-8-24(19-27)29-20-30(34-31(33-29)35-43(39,40)28-21-32-37(4)22-28)42-26-12-10-25(11-13-26)38-16-14-36(3)15-17-38/h5,8-13,19-23H,6-7,14-18H2,1-4H3,(H,33,34,35).
What are the key properties of 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?
1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 605.77 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 163247173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).