N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine

C44H35F3N12 — CID 123682466

IUPACN-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine
SMILESCN(Cc1cc(N2CC(c3nccnc3-c3cccnc3C(F)(F)F)C2)nc2ccccc12)c1ncc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cn1
InChIInChI=1S/C44H35F3N12/c1-57(43-53-20-29(21-54-43)38-39(49-16-15-48-38)30-23-58(24-30)36-13-12-27-7-2-4-10-34(27)55-36)22-28-19-37(56-35-11-5-3-8-32(28)35)59-25-31(26-59)40-41(51-18-17-50-40)33-9-6-14-52-42(33)44(45,46)47/h2-21,30-31H,22-26H2,1H3
InChIKeyARDXLHVXYHFAOW-UHFFFAOYSA-N
MW788.84 g/mol
LogP7.74
Rot. Bonds9

About N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine

N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine (PubChem CID 123682466) has the molecular formula C44H35F3N12 and a molecular weight of 788.84 g/mol. Its IUPAC name is N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine
PubChem CID123682466
Molecular FormulaC44H35F3N12
Molecular Weight788.84 g/mol
Exact Mass788.31
IUPAC NameN-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine
SMILESCN(Cc1cc(N2CC(c3nccnc3-c3cccnc3C(F)(F)F)C2)nc2ccccc12)c1ncc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cn1
InChIInChI=1S/C44H35F3N12/c1-57(43-53-20-29(21-54-43)38-39(49-16-15-48-38)30-23-58(24-30)36-13-12-27-7-2-4-10-34(27)55-36)22-28-19-37(56-35-11-5-3-8-32(28)35)59-25-31(26-59)40-41(51-18-17-50-40)33-9-6-14-52-42(33)44(45,46)47/h2-21,30-31H,22-26H2,1H3
InChIKeyARDXLHVXYHFAOW-UHFFFAOYSA-N
XLogP7.74
TPSA125.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.84
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine (CID 123682466) is N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine is CN(Cc1cc(N2CC(c3nccnc3-c3cccnc3C(F)(F)F)C2)nc2ccccc12)c1ncc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cn1.
What is the InChIKey of N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is ARDXLHVXYHFAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35F3N12/c1-57(43-53-20-29(21-54-43)38-39(49-16-15-48-38)30-23-58(24-30)36-13-12-27-7-2-4-10-34(27)55-36)22-28-19-37(56-35-11-5-3-8-32(28)35)59-25-31(26-59)40-41(51-18-17-50-40)33-9-6-14-52-42(33)44(45,46)47/h2-21,30-31H,22-26H2,1H3.
What are the key properties of N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine?
N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 788.84 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 123682466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).