4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

C20H21ClF3N7OS — CID 163246865

IUPAC4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Oc3nc(NSc4cnn(C)c4)nc(Cl)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21ClF3N7OS/c1-29-7-9-31(10-8-29)13-3-5-14(6-4-13)32-18-16(20(22,23)24)17(21)26-19(27-18)28-33-15-11-25-30(2)12-15/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyLTGQJUKBTAXXOR-UHFFFAOYSA-N
MW499.95 g/mol
LogP4.55
Rot. Bonds6

About 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163246865) has the molecular formula C20H21ClF3N7OS and a molecular weight of 499.95 g/mol. Its IUPAC name is 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163246865
Molecular FormulaC20H21ClF3N7OS
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Oc3nc(NSc4cnn(C)c4)nc(Cl)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21ClF3N7OS/c1-29-7-9-31(10-8-29)13-3-5-14(6-4-13)32-18-16(20(22,23)24)17(21)26-19(27-18)28-33-15-11-25-30(2)12-15/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyLTGQJUKBTAXXOR-UHFFFAOYSA-N
XLogP4.55
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.55
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 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 163246865) is 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCN(c2ccc(Oc3nc(NSc4cnn(C)c4)nc(Cl)c3C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LTGQJUKBTAXXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7OS/c1-29-7-9-31(10-8-29)13-3-5-14(6-4-13)32-18-16(20(22,23)24)17(21)26-19(27-18)28-33-15-11-25-30(2)12-15/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,28).
What are the key properties of 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 499.95 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163246865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).