4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C26H28ClN7OS — CID 163247840

IUPAC4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(N3CCNCC3)c(Cl)c2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C26H28ClN7OS/c1-17-5-4-6-18(2)25(17)22-14-24(31-26(30-22)32-36-20-15-29-33(3)16-20)35-19-7-8-23(21(27)13-19)34-11-9-28-10-12-34/h4-8,13-16,28H,9-12H2,1-3H3,(H,30,31,32)
InChIKeyDQOHHYOXLYDXKE-UHFFFAOYSA-N
MW522.08 g/mol
LogP5.47
Rot. Bonds7

About 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163247840) has the molecular formula C26H28ClN7OS and a molecular weight of 522.08 g/mol. Its IUPAC name is 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163247840
Molecular FormulaC26H28ClN7OS
Molecular Weight522.08 g/mol
Exact Mass521.18
IUPAC Name4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(N3CCNCC3)c(Cl)c2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C26H28ClN7OS/c1-17-5-4-6-18(2)25(17)22-14-24(31-26(30-22)32-36-20-15-29-33(3)16-20)35-19-7-8-23(21(27)13-19)34-11-9-28-10-12-34/h4-8,13-16,28H,9-12H2,1-3H3,(H,30,31,32)
InChIKeyDQOHHYOXLYDXKE-UHFFFAOYSA-N
XLogP5.47
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004978
4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163248035
4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004880
4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247925
4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163248013
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-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
[1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 163247238
N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247179
5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247147
N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248104
N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394103

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163247840) is 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1cccc(C)c1-c1cc(Oc2ccc(N3CCNCC3)c(Cl)c2)nc(NSc2cnn(C)c2)n1.
What is the InChIKey of 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is DQOHHYOXLYDXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7OS/c1-17-5-4-6-18(2)25(17)22-14-24(31-26(30-22)32-36-20-15-29-33(3)16-20)35-19-7-8-23(21(27)13-19)34-11-9-28-10-12-34/h4-8,13-16,28H,9-12H2,1-3H3,(H,30,31,32).
What are the key properties of 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 522.08 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163247840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).