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

C31H28F3N9O4 — CID 44554259

IUPACN-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4nc[nH]c34)cc2)ccn1
InChIInChI=1S/C31H28F3N9O4/c1-35-29(44)24-14-22(10-11-36-24)47-21-7-5-19(6-8-21)41-30(45)42-23-13-18(31(32,33)34)4-9-25(23)46-15-20-3-2-12-43(20)28-26-27(38-16-37-26)39-17-40-28/h4-11,13-14,16-17,20H,2-3,12,15H2,1H3,(H,35,44)(H2,41,42,45)(H,37,38,39,40)
InChIKeyNXJZUKKQVBWMNI-UHFFFAOYSA-N
MW647.62 g/mol
LogP5.61
Rot. Bonds9

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

N-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 44554259) has the molecular formula C31H28F3N9O4 and a molecular weight of 647.62 g/mol. Its IUPAC name is N-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]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]phenoxy]pyridine-2-carboxamide
PubChem CID44554259
Molecular FormulaC31H28F3N9O4
Molecular Weight647.62 g/mol
Exact Mass647.22
IUPAC NameN-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4nc[nH]c34)cc2)ccn1
InChIInChI=1S/C31H28F3N9O4/c1-35-29(44)24-14-22(10-11-36-24)47-21-7-5-19(6-8-21)41-30(45)42-23-13-18(31(32,33)34)4-9-25(23)46-15-20-3-2-12-43(20)28-26-27(38-16-37-26)39-17-40-28/h4-11,13-14,16-17,20H,2-3,12,15H2,1H3,(H,35,44)(H2,41,42,45)(H,37,38,39,40)
InChIKeyNXJZUKKQVBWMNI-UHFFFAOYSA-N
XLogP5.61
TPSA159.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 55.61
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]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]phenoxy]pyridine-2-carboxamide (CID 44554259) is N-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]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]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]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=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]phenoxy]pyridine-2-carboxamide?
The InChIKey is NXJZUKKQVBWMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N9O4/c1-35-29(44)24-14-22(10-11-36-24)47-21-7-5-19(6-8-21)41-30(45)42-23-13-18(31(32,33)34)4-9-25(23)46-15-20-3-2-12-43(20)28-26-27(38-16-37-26)39-17-40-28/h4-11,13-14,16-17,20H,2-3,12,15H2,1H3,(H,35,44)(H2,41,42,45)(H,37,38,39,40).
What are the key properties of N-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 647.62 g/mol, XLogP of 5.61, 9 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]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 44554259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).