5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine

C24H30N8OS — CID 170724991

IUPAC5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3ncccn3)cc2)nc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C24H30N8OS/c1-15(2)32-13-9-19(10-14-32)33-23-20(16(3)25)21(26)29-22(30-23)17-5-7-18(8-6-17)31-34-24-27-11-4-12-28-24/h4-8,11-12,15,19,25,31H,9-10,13-14H2,1-3H3,(H2,26,29,30)/b25-16+
InChIKeyPDZKILZAIHPEER-PCLIKHOPSA-N
MW478.63 g/mol
LogP4.27
Rot. Bonds8

About 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine

5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine (PubChem CID 170724991) has the molecular formula C24H30N8OS and a molecular weight of 478.63 g/mol. Its IUPAC name is 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
PubChem CID170724991
Molecular FormulaC24H30N8OS
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC Name5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3ncccn3)cc2)nc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C24H30N8OS/c1-15(2)32-13-9-19(10-14-32)33-23-20(16(3)25)21(26)29-22(30-23)17-5-7-18(8-6-17)31-34-24-27-11-4-12-28-24/h4-8,11-12,15,19,25,31H,9-10,13-14H2,1-3H3,(H2,26,29,30)/b25-16+
InChIKeyPDZKILZAIHPEER-PCLIKHOPSA-N
XLogP4.27
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine (CID 170724991) is 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3ncccn3)cc2)nc1OC1CCN(C(C)C)CC1.
What is the InChIKey of 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
The InChIKey is PDZKILZAIHPEER-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H30N8OS/c1-15(2)32-13-9-19(10-14-32)33-23-20(16(3)25)21(26)29-22(30-23)17-5-7-18(8-6-17)31-34-24-27-11-4-12-28-24/h4-8,11-12,15,19,25,31H,9-10,13-14H2,1-3H3,(H2,26,29,30)/b25-16+.
What are the key properties of 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine has a molecular weight of 478.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 170724991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).