4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C25H29N9OS — CID 167004880

IUPAC4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Oc2cnc(N3CCN(C)CC3)nc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C25H29N9OS/c1-17-6-5-7-18(2)23(17)21-12-22(30-24(29-21)31-36-20-15-28-33(4)16-20)35-19-13-26-25(27-14-19)34-10-8-32(3)9-11-34/h5-7,12-16H,8-11H2,1-4H3,(H,29,30,31)
InChIKeyKAFPHVABVYPNBR-UHFFFAOYSA-N
MW503.64 g/mol
LogP3.95
Rot. Bonds7

About 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 167004880) has the molecular formula C25H29N9OS and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID167004880
Molecular FormulaC25H29N9OS
Molecular Weight503.64 g/mol
Exact Mass503.22
IUPAC Name4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Oc2cnc(N3CCN(C)CC3)nc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C25H29N9OS/c1-17-6-5-7-18(2)23(17)21-12-22(30-24(29-21)31-36-20-15-28-33(4)16-20)35-19-13-26-25(27-14-19)34-10-8-32(3)9-11-34/h5-7,12-16H,8-11H2,1-4H3,(H,29,30,31)
InChIKeyKAFPHVABVYPNBR-UHFFFAOYSA-N
XLogP3.95
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 167004880) is 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1cccc(C)c1-c1cc(Oc2cnc(N3CCN(C)CC3)nc2)nc(NSc2cnn(C)c2)n1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is KAFPHVABVYPNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9OS/c1-17-6-5-7-18(2)23(17)21-12-22(30-24(29-21)31-36-20-15-28-33(4)16-20)35-19-13-26-25(27-14-19)34-10-8-32(3)9-11-34/h5-7,12-16H,8-11H2,1-4H3,(H,29,30,31).
What are the key properties of 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 503.64 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 167004880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).