4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine

C30H37N7OS — CID 163248035

IUPAC4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C30H37N7OS/c1-20(2)25-7-6-8-26(21(3)4)29(25)27-17-28(34-30(33-27)35-39-24-18-32-36(5)19-24)38-23-11-9-22(10-12-23)37-15-13-31-14-16-37/h6-12,17-21,31H,13-16H2,1-5H3,(H,33,34,35)
InChIKeyDWJTUCSETUIIST-UHFFFAOYSA-N
MW543.74 g/mol
LogP6.45
Rot. Bonds9

About 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine

4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine (PubChem CID 163248035) has the molecular formula C30H37N7OS and a molecular weight of 543.74 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
PubChem CID163248035
Molecular FormulaC30H37N7OS
Molecular Weight543.74 g/mol
Exact Mass543.28
IUPAC Name4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C30H37N7OS/c1-20(2)25-7-6-8-26(21(3)4)29(25)27-17-28(34-30(33-27)35-39-24-18-32-36(5)19-24)38-23-11-9-22(10-12-23)37-15-13-31-14-16-37/h6-12,17-21,31H,13-16H2,1-5H3,(H,33,34,35)
InChIKeyDWJTUCSETUIIST-UHFFFAOYSA-N
XLogP6.45
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 56.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine (CID 163248035) is 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The canonical SMILES for 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine is CC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)n1.
What is the InChIKey of 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The InChIKey is DWJTUCSETUIIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7OS/c1-20(2)25-7-6-8-26(21(3)4)29(25)27-17-28(34-30(33-27)35-39-24-18-32-36(5)19-24)38-23-11-9-22(10-12-23)37-15-13-31-14-16-37/h6-12,17-21,31H,13-16H2,1-5H3,(H,33,34,35).
What are the key properties of 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine has a molecular weight of 543.74 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine is sourced from PubChem (CID 163248035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).