2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol

C24H28ClF3N6O3 — CID 162557926

IUPAC2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol
SMILESCC(CO)Nc1ccc2c(C(O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C24H28ClF3N6O3/c1-14(13-35)32-20-5-2-16-18(33-20)4-3-17(25)21(16)22(36)29-12-19(34-6-8-37-9-7-34)15-10-30-23(31-11-15)24(26,27)28/h2-5,10-11,14,19,22,29,35-36H,6-9,12-13H2,1H3,(H,32,33)
InChIKeyBAHLOWFAQPLDKD-UHFFFAOYSA-N
MW540.97 g/mol
LogP3.14
Rot. Bonds9

About 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol

2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol (PubChem CID 162557926) has the molecular formula C24H28ClF3N6O3 and a molecular weight of 540.97 g/mol. Its IUPAC name is 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol
PubChem CID162557926
Molecular FormulaC24H28ClF3N6O3
Molecular Weight540.97 g/mol
Exact Mass540.19
IUPAC Name2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol
SMILESCC(CO)Nc1ccc2c(C(O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C24H28ClF3N6O3/c1-14(13-35)32-20-5-2-16-18(33-20)4-3-17(25)21(16)22(36)29-12-19(34-6-8-37-9-7-34)15-10-30-23(31-11-15)24(26,27)28/h2-5,10-11,14,19,22,29,35-36H,6-9,12-13H2,1H3,(H,32,33)
InChIKeyBAHLOWFAQPLDKD-UHFFFAOYSA-N
XLogP3.14
TPSA115.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.97
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol?
The IUPAC name of 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol (CID 162557926) is 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol?
The canonical SMILES for 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol is CC(CO)Nc1ccc2c(C(O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1.
What is the InChIKey of 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol?
The InChIKey is BAHLOWFAQPLDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N6O3/c1-14(13-35)32-20-5-2-16-18(33-20)4-3-17(25)21(16)22(36)29-12-19(34-6-8-37-9-7-34)15-10-30-23(31-11-15)24(26,27)28/h2-5,10-11,14,19,22,29,35-36H,6-9,12-13H2,1H3,(H,32,33).
What are the key properties of 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol?
2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol has a molecular weight of 540.97 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-[hydroxy-[[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]methyl]quinolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 162557926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).