tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate

C33H39N5O4 — CID 162081133

IUPACtert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc(Cc4ccc(CN5CCOCC5)cc4)n3)cc2C#N)CC1
InChIInChI=1S/C33H39N5O4/c1-33(2,3)42-32(39)38-14-11-28(12-15-38)41-30-9-8-26(21-27(30)22-34)29-10-13-35-31(36-29)20-24-4-6-25(7-5-24)23-37-16-18-40-19-17-37/h4-10,13,21,28H,11-12,14-20,23H2,1-3H3
InChIKeyZCIZNCZSABNGQI-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 162081133) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
PubChem CID162081133
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC Nametert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc(Cc4ccc(CN5CCOCC5)cc4)n3)cc2C#N)CC1
InChIInChI=1S/C33H39N5O4/c1-33(2,3)42-32(39)38-14-11-28(12-15-38)41-30-9-8-26(21-27(30)22-34)29-10-13-35-31(36-29)20-24-4-6-25(7-5-24)23-37-16-18-40-19-17-37/h4-10,13,21,28H,11-12,14-20,23H2,1-3H3
InChIKeyZCIZNCZSABNGQI-UHFFFAOYSA-N
XLogP5.22
TPSA100.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 159548197
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157218584
tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
CID 148807989
2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 159934983
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138
5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate (CID 162081133) is tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc(Cc4ccc(CN5CCOCC5)cc4)n3)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is ZCIZNCZSABNGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-33(2,3)42-32(39)38-14-11-28(12-15-38)41-30-9-8-26(21-27(30)22-34)29-10-13-35-31(36-29)20-24-4-6-25(7-5-24)23-37-16-18-40-19-17-37/h4-10,13,21,28H,11-12,14-20,23H2,1-3H3.
What are the key properties of tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 162081133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).