[2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate

C25H27ClF3N3O3 — CID 137479002

IUPAC[2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Nc1c2ccccc2nc2cc(OCCCN3CCCC3)c(Cl)c(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C25H27ClF3N3O3/c1-15(2)30-22-16-8-3-4-9-17(16)31-18-14-19(34-13-7-12-32-10-5-6-11-32)21(26)23(20(18)22)35-24(33)25(27,28)29/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,30,31)
InChIKeyXESPWMJPLIGQLK-UHFFFAOYSA-N
MW509.96 g/mol
LogP6.19
Rot. Bonds8

About [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate

[2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 137479002) has the molecular formula C25H27ClF3N3O3 and a molecular weight of 509.96 g/mol. Its IUPAC name is [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID137479002
Molecular FormulaC25H27ClF3N3O3
Molecular Weight509.96 g/mol
Exact Mass509.17
IUPAC Name[2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Nc1c2ccccc2nc2cc(OCCCN3CCCC3)c(Cl)c(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C25H27ClF3N3O3/c1-15(2)30-22-16-8-3-4-9-17(16)31-18-14-19(34-13-7-12-32-10-5-6-11-32)21(26)23(20(18)22)35-24(33)25(27,28)29/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,30,31)
InChIKeyXESPWMJPLIGQLK-UHFFFAOYSA-N
XLogP6.19
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-9-(methylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] formate
CID 137478970
N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 137479063
N-[(2S)-butan-2-yl]-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345832
2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345934
[(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate
CID 137479087
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
CID 130345731
2-methoxy-N-methyl-3-(3-piperidin-1-ylpropoxy)acridin-9-amine
CID 130345795
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid
CID 130345877
8-methoxy-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridin-10-amine
CID 130345803
3-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]propan-1-ol
CID 130345683
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]butanenitrile
CID 130345769
cis-(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentan-1-ol
CID 137479021

Frequently Asked Questions

What is the IUPAC name of [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate (CID 137479002) is [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate is CC(C)Nc1c2ccccc2nc2cc(OCCCN3CCCC3)c(Cl)c(OC(=O)C(F)(F)F)c12.
What is the InChIKey of [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is XESPWMJPLIGQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3/c1-15(2)30-22-16-8-3-4-9-17(16)31-18-14-19(34-13-7-12-32-10-5-6-11-32)21(26)23(20(18)22)35-24(33)25(27,28)29/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,30,31).
What are the key properties of [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate?
[2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 509.96 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-9-(propan-2-ylamino)-3-(3-pyrrolidin-1-ylpropoxy)acridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137479002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).