N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide

C32H30F3N9O4 — CID 44554258

IUPACN-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4nc[nH]c34)cc2)ccn1
InChIInChI=1S/C32H30F3N9O4/c1-36-30(45)25-14-23(10-11-37-25)48-22-7-4-19(5-8-22)15-38-31(46)43-24-13-20(32(33,34)35)6-9-26(24)47-16-21-3-2-12-44(21)29-27-28(40-17-39-27)41-18-42-29/h4-11,13-14,17-18,21H,2-3,12,15-16H2,1H3,(H,36,45)(H2,38,43,46)(H,39,40,41,42)
InChIKeyXYARNNWONAXETH-UHFFFAOYSA-N
MW661.65 g/mol
LogP5.29
Rot. Bonds10

About N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide (PubChem CID 44554258) has the molecular formula C32H30F3N9O4 and a molecular weight of 661.65 g/mol. Its IUPAC name is N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
PubChem CID44554258
Molecular FormulaC32H30F3N9O4
Molecular Weight661.65 g/mol
Exact Mass661.24
IUPAC NameN-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4nc[nH]c34)cc2)ccn1
InChIInChI=1S/C32H30F3N9O4/c1-36-30(45)25-14-23(10-11-37-25)48-22-7-4-19(5-8-22)15-38-31(46)43-24-13-20(32(33,34)35)6-9-26(24)47-16-21-3-2-12-44(21)29-27-28(40-17-39-27)41-18-42-29/h4-11,13-14,17-18,21H,2-3,12,15-16H2,1H3,(H,36,45)(H2,38,43,46)(H,39,40,41,42)
InChIKeyXYARNNWONAXETH-UHFFFAOYSA-N
XLogP5.29
TPSA159.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.65
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide (CID 44554258) is N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4nc[nH]c34)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
The InChIKey is XYARNNWONAXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O4/c1-36-30(45)25-14-23(10-11-37-25)48-22-7-4-19(5-8-22)15-38-31(46)43-24-13-20(32(33,34)35)6-9-26(24)47-16-21-3-2-12-44(21)29-27-28(40-17-39-27)41-18-42-29/h4-11,13-14,17-18,21H,2-3,12,15-16H2,1H3,(H,36,45)(H2,38,43,46)(H,39,40,41,42).
What are the key properties of N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide has a molecular weight of 661.65 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 44554258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).