5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C26H28ClN7OS — CID 163247147

IUPAC5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1Cl
InChIInChI=1S/C26H28ClN7OS/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-36-21-16-28-33(3)17-21)35-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31)
InChIKeyALOHOSBVNUCNQJ-UHFFFAOYSA-N
MW522.08 g/mol
LogP5.50
Rot. Bonds7

About 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163247147) has the molecular formula C26H28ClN7OS and a molecular weight of 522.08 g/mol. Its IUPAC name is 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163247147
Molecular FormulaC26H28ClN7OS
Molecular Weight522.08 g/mol
Exact Mass521.18
IUPAC Name5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1Cl
InChIInChI=1S/C26H28ClN7OS/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-36-21-16-28-33(3)17-21)35-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31)
InChIKeyALOHOSBVNUCNQJ-UHFFFAOYSA-N
XLogP5.50
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 55.50
H-Bond Donors ≤ 51
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 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163247147) is 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1Cl.
What is the InChIKey of 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is ALOHOSBVNUCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7OS/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-36-21-16-28-33(3)17-21)35-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31).
What are the key properties of 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 522.08 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163247147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).