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5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine

C27H33Cl2FN6O2 — CID 144707831

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine
SMILESCNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3F)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H33Cl2FN6O2/c1-15-23(16(2)38-35-15)25-24(29)27(32-22-9-11-36(14-21(22)30)17-5-6-17)34-26(33-25)19-13-18(7-8-20(19)28)37-12-4-10-31-3/h7-8,13,17,21-22,31H,4-6,9-12,14H2,1-3H3,(H,32,33,34)
InChIKeyULFQNUIAOWGTLB-UHFFFAOYSA-N
MW563.51 g/mol
LogP5.70
Rot. Bonds10

About 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine

5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine (PubChem CID 144707831) has the molecular formula C27H33Cl2FN6O2 and a molecular weight of 563.51 g/mol. Its IUPAC name is 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine
PubChem CID144707831
Molecular FormulaC27H33Cl2FN6O2
Molecular Weight563.51 g/mol
Exact Mass562.20
IUPAC Name5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine
SMILESCNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3F)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H33Cl2FN6O2/c1-15-23(16(2)38-35-15)25-24(29)27(32-22-9-11-36(14-21(22)30)17-5-6-17)34-26(33-25)19-13-18(7-8-20(19)28)37-12-4-10-31-3/h7-8,13,17,21-22,31H,4-6,9-12,14H2,1-3H3,(H,32,33,34)
InChIKeyULFQNUIAOWGTLB-UHFFFAOYSA-N
XLogP5.70
TPSA88.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine (CID 144707831) is 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine is CNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3F)c(Cl)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine?
The InChIKey is ULFQNUIAOWGTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O2/c1-15-23(16(2)38-35-15)25-24(29)27(32-22-9-11-36(14-21(22)30)17-5-6-17)34-26(33-25)19-13-18(7-8-20(19)28)37-12-4-10-31-3/h7-8,13,17,21-22,31H,4-6,9-12,14H2,1-3H3,(H,32,33,34).
What are the key properties of 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine?
5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine has a molecular weight of 563.51 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 144707831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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