N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine

C43H37N5S2 — CID 22031834

IUPACN,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine
SMILESCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(CN(C)C)cc4)cn23)s1
InChIInChI=1S/C43H37N5S2/c1-46(2)28-31-19-21-32(22-20-31)42-37(33-23-25-40-44-27-38(47(40)29-33)39-24-26-41(49-3)50-39)30-48(45-42)43(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-27,29-30H,28H2,1-3H3
InChIKeyOMBHVRVIBNFQLZ-UHFFFAOYSA-N
MW687.94 g/mol
LogP10.22
Rot. Bonds10

About N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine

N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine (PubChem CID 22031834) has the molecular formula C43H37N5S2 and a molecular weight of 687.94 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine
PubChem CID22031834
Molecular FormulaC43H37N5S2
Molecular Weight687.94 g/mol
Exact Mass687.25
IUPAC NameN,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine
SMILESCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(CN(C)C)cc4)cn23)s1
InChIInChI=1S/C43H37N5S2/c1-46(2)28-31-19-21-32(22-20-31)42-37(33-23-25-40-44-27-38(47(40)29-33)39-24-26-41(49-3)50-39)30-48(45-42)43(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-27,29-30H,28H2,1-3H3
InChIKeyOMBHVRVIBNFQLZ-UHFFFAOYSA-N
XLogP10.22
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.94
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine (CID 22031834) is N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine is CSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(CN(C)C)cc4)cn23)s1.
What is the InChIKey of N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
The InChIKey is OMBHVRVIBNFQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N5S2/c1-46(2)28-31-19-21-32(22-20-31)42-37(33-23-25-40-44-27-38(47(40)29-33)39-24-26-41(49-3)50-39)30-48(45-42)43(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-27,29-30H,28H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine has a molecular weight of 687.94 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[4-[3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 22031834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).