(3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine

C25H26N8S — CID 71538899

IUPAC(3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)C1
InChIInChI=1S/C25H26N8S/c1-30(2)20-8-9-32(16-20)21-10-18-11-22(5-6-23(18)26-13-21)34-25-29-28-24-7-4-17(15-33(24)25)19-12-27-31(3)14-19/h4-7,10-15,20H,8-9,16H2,1-3H3/t20-/m0/s1
InChIKeyRQLMHZJDEVOVIZ-FQEVSTJZSA-N
MW470.61 g/mol
LogP3.97
Rot. Bonds5

About (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine

(3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (PubChem CID 71538899) has the molecular formula C25H26N8S and a molecular weight of 470.61 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
PubChem CID71538899
Molecular FormulaC25H26N8S
Molecular Weight470.61 g/mol
Exact Mass470.20
IUPAC Name(3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)C1
InChIInChI=1S/C25H26N8S/c1-30(2)20-8-9-32(16-20)21-10-18-11-22(5-6-23(18)26-13-21)34-25-29-28-24-7-4-17(15-33(24)25)19-12-27-31(3)14-19/h4-7,10-15,20H,8-9,16H2,1-3H3/t20-/m0/s1
InChIKeyRQLMHZJDEVOVIZ-FQEVSTJZSA-N
XLogP3.97
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (CID 71538899) is (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is CN(C)[C@H]1CCN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)C1.
What is the InChIKey of (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The InChIKey is RQLMHZJDEVOVIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N8S/c1-30(2)20-8-9-32(16-20)21-10-18-11-22(5-6-23(18)26-13-21)34-25-29-28-24-7-4-17(15-33(24)25)19-12-27-31(3)14-19/h4-7,10-15,20H,8-9,16H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
(3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine has a molecular weight of 470.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 71538899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).