5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H21ClF4N6O — CID 11408560

IUPAC5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2ccc(OCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C19H21ClF4N6O/c1-11(19(22,23)24)27-17-15(16(20)28-18-25-10-26-30(17)18)13-6-5-12(9-14(13)21)31-8-4-7-29(2)3/h5-6,9-11,27H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyKUPGUXGPNHKBCS-NSHDSACASA-N
MW460.86 g/mol
LogP4.28
Rot. Bonds8

About 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11408560) has the molecular formula C19H21ClF4N6O and a molecular weight of 460.86 g/mol. Its IUPAC name is 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11408560
Molecular FormulaC19H21ClF4N6O
Molecular Weight460.86 g/mol
Exact Mass460.14
IUPAC Name5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2ccc(OCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C19H21ClF4N6O/c1-11(19(22,23)24)27-17-15(16(20)28-18-25-10-26-30(17)18)13-6-5-12(9-14(13)21)31-8-4-7-29(2)3/h5-6,9-11,27H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyKUPGUXGPNHKBCS-NSHDSACASA-N
XLogP4.28
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11408560) is 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1c(-c2ccc(OCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KUPGUXGPNHKBCS-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClF4N6O/c1-11(19(22,23)24)27-17-15(16(20)28-18-25-10-26-30(17)18)13-6-5-12(9-14(13)21)31-8-4-7-29(2)3/h5-6,9-11,27H,4,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 460.86 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 11408560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).