4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C31H30F3N9O4 — CID 90772342

IUPAC4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4c3NCN4)cc2)ccn1
InChIInChI=1S/C31H30F3N9O4/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/h4-11,13-14,17,20,37H,2-3,12,15-16H2,1H3,(H,35,44)(H,38,39,40)(H2,41,42,45)
InChIKeyPCMKZVUGVIFFDZ-UHFFFAOYSA-N
MW649.63 g/mol
LogP5.53
Rot. Bonds9

About 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 90772342) has the molecular formula C31H30F3N9O4 and a molecular weight of 649.63 g/mol. Its IUPAC name is 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID90772342
Molecular FormulaC31H30F3N9O4
Molecular Weight649.63 g/mol
Exact Mass649.24
IUPAC Name4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4c3NCN4)cc2)ccn1
InChIInChI=1S/C31H30F3N9O4/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/h4-11,13-14,17,20,37H,2-3,12,15-16H2,1H3,(H,35,44)(H,38,39,40)(H2,41,42,45)
InChIKeyPCMKZVUGVIFFDZ-UHFFFAOYSA-N
XLogP5.53
TPSA154.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-methyl-4-[4-[[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919781
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791
N-methyl-4-[3-[[2-[2-(methylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919866
4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate
CID 158214169
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549
N-methyl-4-[4-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11720856
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270
4-[4-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044447
4-[4-[[4-chloro-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919833

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 90772342) is 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3c3ncnc4c3NCN4)cc2)ccn1.
What is the InChIKey of 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is PCMKZVUGVIFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O4/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/h4-11,13-14,17,20,37H,2-3,12,15-16H2,1H3,(H,35,44)(H,38,39,40)(H2,41,42,45).
What are the key properties of 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 649.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[[1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 90772342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).